REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gsn_1_H DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWVAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.624 115.025 115.700 -0.084 0.000 2.661 2 S HA 0.727 5.200 4.470 0.005 0.000 0.265 2 S C -0.531 173.895 174.600 -0.290 0.000 1.225 2 S CA -0.366 57.810 58.200 -0.041 0.000 0.986 2 S CB 0.490 63.671 63.200 -0.031 0.000 1.008 2 S HN 0.540 nan 8.310 nan 0.000 0.565 3 H N -0.527 118.541 119.070 -0.005 0.000 3.016 3 H HA 0.505 5.065 4.556 0.006 0.000 0.362 3 H C -1.093 174.234 175.328 -0.000 0.000 1.233 3 H CA -0.622 55.411 56.048 -0.025 0.000 1.124 3 H CB 1.851 31.538 29.762 -0.125 0.000 1.850 3 H HN 0.682 nan 8.280 nan 0.000 0.549 4 S N 1.272 117.073 115.700 0.169 0.000 2.546 4 S HA 0.643 5.116 4.470 0.005 0.000 0.274 4 S C -0.687 174.042 174.600 0.215 0.000 1.121 4 S CA -0.949 57.362 58.200 0.184 0.000 0.887 4 S CB 2.816 66.138 63.200 0.203 0.000 1.094 4 S HN 0.592 nan 8.310 nan 0.000 0.474 5 M N 2.411 122.152 119.600 0.234 0.000 2.224 5 M HA 0.505 4.989 4.480 0.005 0.000 0.281 5 M C -1.687 174.782 176.300 0.282 0.000 1.025 5 M CA -0.266 55.196 55.300 0.269 0.000 0.954 5 M CB 1.659 34.428 32.600 0.283 0.000 1.639 5 M HN 0.904 nan 8.290 nan 0.000 0.461 6 R N 3.167 123.823 120.500 0.259 0.000 2.744 6 R HA 0.585 4.929 4.340 0.005 0.000 0.279 6 R C -1.984 174.302 176.300 -0.023 0.000 0.977 6 R CA -0.737 55.474 56.100 0.184 0.000 0.906 6 R CB 2.505 32.900 30.300 0.157 0.000 1.197 6 R HN 0.620 nan 8.270 nan 0.000 0.463 7 Y N 0.947 121.159 120.300 -0.146 0.000 2.409 7 Y HA 0.457 5.010 4.550 0.005 0.000 0.343 7 Y C -0.723 174.712 175.900 -0.775 0.000 0.973 7 Y CA -0.697 57.190 58.100 -0.355 0.000 1.064 7 Y CB 1.673 39.834 38.460 -0.498 0.000 1.207 7 Y HN 0.376 nan 8.280 nan 0.000 0.452 8 F N 3.486 123.101 119.950 -0.559 0.000 2.467 8 F HA 0.562 5.092 4.527 0.005 0.000 0.336 8 F C -1.069 174.281 175.800 -0.750 0.000 1.123 8 F CA -1.266 56.450 58.000 -0.473 0.000 0.964 8 F CB 0.970 39.858 39.000 -0.186 0.000 1.136 8 F HN 0.215 nan 8.300 nan 0.000 0.447 9 F N 0.791 120.810 119.950 0.115 0.000 2.507 9 F HA 0.678 5.208 4.527 0.005 0.000 0.325 9 F C -0.083 175.703 175.800 -0.023 0.000 1.116 9 F CA -0.806 57.181 58.000 -0.023 0.000 0.930 9 F CB 2.370 41.455 39.000 0.141 0.000 1.146 9 F HN 0.224 nan 8.300 nan 0.000 0.447 10 T N 1.247 115.775 114.554 -0.044 0.000 3.031 10 T HA 0.419 4.773 4.350 0.005 0.000 0.305 10 T C -0.930 173.767 174.700 -0.006 0.000 0.985 10 T CA -0.919 61.186 62.100 0.008 0.000 1.008 10 T CB 1.292 70.147 68.868 -0.022 0.000 1.005 10 T HN 0.607 nan 8.240 nan 0.000 0.444 11 S N 2.577 118.409 115.700 0.219 0.000 2.519 11 S HA 0.781 5.254 4.470 0.005 0.000 0.309 11 S C -0.722 174.015 174.600 0.228 0.000 1.100 11 S CA -0.591 57.813 58.200 0.339 0.000 1.059 11 S CB 1.080 64.690 63.200 0.683 0.000 1.008 11 S HN 0.427 nan 8.310 nan 0.000 0.478 12 V N 3.929 123.947 119.914 0.173 0.000 2.540 12 V HA 0.617 4.741 4.120 0.005 0.000 0.302 12 V C 0.455 176.619 176.094 0.117 0.000 1.035 12 V CA -0.754 61.615 62.300 0.115 0.000 0.873 12 V CB 1.780 33.638 31.823 0.059 0.000 0.992 12 V HN 1.089 nan 8.190 nan 0.000 0.428 13 S N 4.786 120.552 115.700 0.110 0.000 2.617 13 S HA 0.727 5.200 4.470 0.005 0.000 0.269 13 S C -0.267 174.365 174.600 0.053 0.000 1.292 13 S CA -0.829 57.430 58.200 0.098 0.000 1.010 13 S CB 0.859 64.133 63.200 0.124 0.000 0.944 13 S HN 0.730 nan 8.310 nan 0.000 0.536 14 R N 1.280 121.809 120.500 0.048 0.000 2.713 14 R HA 0.347 4.690 4.340 0.005 0.000 0.282 14 R C -2.375 173.940 176.300 0.026 0.000 1.472 14 R CA -1.556 54.559 56.100 0.026 0.000 1.060 14 R CB 1.173 31.488 30.300 0.027 0.000 1.237 14 R HN 0.419 nan 8.270 nan 0.000 0.484 15 P HA -0.285 nan 4.420 nan 0.000 0.203 15 P C 1.280 178.591 177.300 0.018 0.000 1.002 15 P CA 1.994 65.107 63.100 0.021 0.000 0.964 15 P CB 0.001 31.707 31.700 0.011 0.000 0.727 16 G N -0.149 108.657 108.800 0.011 0.000 2.476 16 G HA2 -0.227 3.737 3.960 0.005 0.000 0.218 16 G HA3 -0.227 3.737 3.960 0.005 0.000 0.218 16 G C 0.998 175.905 174.900 0.012 0.000 1.164 16 G CA 0.833 45.939 45.100 0.010 0.000 0.768 16 G HN 0.304 nan 8.290 nan 0.000 0.560 17 R N -0.053 120.454 120.500 0.012 0.000 2.980 17 R HA 0.426 4.769 4.340 0.005 0.000 0.285 17 R C 1.524 177.836 176.300 0.020 0.000 1.072 17 R CA 0.472 56.580 56.100 0.014 0.000 1.203 17 R CB -0.278 30.030 30.300 0.014 0.000 1.163 17 R HN 0.245 nan 8.270 nan 0.000 0.545 18 G N -0.430 108.383 108.800 0.022 0.000 2.873 18 G HA2 0.000 3.964 3.960 0.005 0.000 0.170 18 G HA3 0.000 3.964 3.960 0.005 0.000 0.170 18 G C -0.630 174.292 174.900 0.037 0.000 1.608 18 G CA -0.331 44.785 45.100 0.026 0.000 1.084 18 G HN 0.683 nan 8.290 nan 0.000 0.563 19 E N 1.562 121.787 120.200 0.041 0.000 2.508 19 E HA 0.041 4.394 4.350 0.005 0.000 0.266 19 E C -1.937 174.707 176.600 0.074 0.000 1.010 19 E CA -0.988 55.445 56.400 0.055 0.000 0.955 19 E CB 0.367 30.099 29.700 0.054 0.000 0.946 19 E HN 0.109 nan 8.360 nan 0.000 0.454 20 P HA -0.014 nan 4.420 nan 0.000 0.269 20 P C -0.783 176.614 177.300 0.161 0.000 1.209 20 P CA -0.015 63.160 63.100 0.125 0.000 0.776 20 P CB 0.546 32.340 31.700 0.156 0.000 0.876 21 R N 2.353 122.941 120.500 0.147 0.000 2.442 21 R HA 0.317 4.660 4.340 0.005 0.000 0.291 21 R C -1.356 175.094 176.300 0.249 0.000 1.069 21 R CA 0.076 56.266 56.100 0.150 0.000 1.022 21 R CB -0.699 29.648 30.300 0.079 0.000 0.976 21 R HN 0.400 nan 8.270 nan 0.000 0.443 22 F N 6.835 126.844 119.950 0.099 0.000 2.496 22 F HA 0.479 5.009 4.527 0.005 0.000 0.341 22 F C -1.097 174.795 175.800 0.153 0.000 1.134 22 F CA -1.002 57.093 58.000 0.159 0.000 0.968 22 F CB 1.021 40.149 39.000 0.214 0.000 1.205 22 F HN 0.341 nan 8.300 nan 0.000 0.436 23 I N 5.646 126.035 120.570 -0.302 0.000 2.389 23 I HA 0.606 4.779 4.170 0.005 0.000 0.288 23 I C -0.400 175.520 176.117 -0.328 0.000 0.999 23 I CA -0.714 60.463 61.300 -0.205 0.000 1.129 23 I CB 1.176 39.101 38.000 -0.125 0.000 1.288 23 I HN 0.656 nan 8.210 nan 0.000 0.444 24 A N 6.743 129.501 122.820 -0.103 0.000 2.343 24 A HA 0.814 5.137 4.320 0.005 0.000 0.316 24 A C -0.539 177.019 177.584 -0.045 0.000 1.104 24 A CA -0.567 51.416 52.037 -0.090 0.000 0.768 24 A CB 1.954 21.089 19.000 0.225 0.000 1.213 24 A HN 0.665 nan 8.150 nan 0.000 0.456 25 V N 0.053 119.909 119.914 -0.096 0.000 2.876 25 V HA 0.995 5.118 4.120 0.005 0.000 0.312 25 V C -0.016 176.064 176.094 -0.025 0.000 1.085 25 V CA -0.032 62.228 62.300 -0.066 0.000 0.945 25 V CB 1.700 33.487 31.823 -0.060 0.000 1.017 25 V HN 1.474 nan 8.190 nan 0.000 0.428 26 G N 2.371 110.993 108.800 -0.298 0.000 2.470 26 G HA2 0.684 4.647 3.960 0.005 0.000 0.320 26 G HA3 0.684 4.647 3.960 0.005 0.000 0.320 26 G C -1.868 172.742 174.900 -0.484 0.000 1.245 26 G CA -0.576 44.175 45.100 -0.582 0.000 0.935 26 G HN 0.732 nan 8.290 nan 0.000 0.476 27 Y N 0.593 120.914 120.300 0.035 0.000 2.485 27 Y HA 0.568 5.121 4.550 0.006 0.000 0.345 27 Y C -0.141 176.023 175.900 0.441 0.000 0.998 27 Y CA -0.751 57.531 58.100 0.302 0.000 1.059 27 Y CB 3.060 41.675 38.460 0.260 0.000 1.234 27 Y HN 0.338 nan 8.280 nan 0.000 0.461 28 V N 3.519 123.784 119.914 0.585 0.000 2.398 28 V HA 0.183 4.307 4.120 0.005 0.000 0.282 28 V C -1.036 175.288 176.094 0.383 0.000 1.014 28 V CA -1.104 61.430 62.300 0.390 0.000 0.838 28 V CB 0.913 32.892 31.823 0.260 0.000 1.018 28 V HN 0.883 nan 8.190 nan 0.000 0.432 29 D N 4.810 125.401 120.400 0.319 0.000 3.301 29 D HA -0.169 4.475 4.640 0.005 0.000 0.220 29 D C 0.564 177.060 176.300 0.327 0.000 1.173 29 D CA 1.247 55.394 54.000 0.244 0.000 0.974 29 D CB -0.142 40.787 40.800 0.215 0.000 0.853 29 D HN 0.911 nan 8.370 nan 0.000 0.396 30 D N -0.754 119.834 120.400 0.312 0.000 3.070 30 D HA -0.188 4.455 4.640 0.005 0.000 0.220 30 D C -0.048 176.663 176.300 0.684 0.000 1.176 30 D CA 1.572 55.811 54.000 0.399 0.000 0.924 30 D CB -1.357 39.557 40.800 0.189 0.000 1.124 30 D HN 0.376 nan 8.370 nan 0.000 0.411 31 T N 0.737 115.693 114.554 0.671 0.000 2.864 31 T HA 0.258 4.611 4.350 0.005 0.000 0.299 31 T C -0.095 174.792 174.700 0.311 0.000 1.011 31 T CA -0.592 61.821 62.100 0.523 0.000 0.975 31 T CB 2.156 71.321 68.868 0.495 0.000 0.962 31 T HN 0.088 nan 8.240 nan 0.000 0.448 32 Q N 3.130 122.825 119.800 -0.175 0.000 2.286 32 Q HA 0.203 4.546 4.340 0.005 0.000 0.267 32 Q C 0.072 175.959 176.000 -0.189 0.000 1.028 32 Q CA -0.111 55.253 55.803 -0.731 0.000 0.901 32 Q CB 0.262 28.411 28.738 -0.980 0.000 1.183 32 Q HN 0.810 nan 8.270 nan 0.000 0.392 33 F N 3.337 123.108 119.950 -0.300 0.000 2.717 33 F HA 0.294 4.824 4.527 0.006 0.000 0.297 33 F C -0.186 175.464 175.800 -0.250 0.000 1.113 33 F CA -0.269 57.514 58.000 -0.362 0.000 1.319 33 F CB 0.185 38.805 39.000 -0.633 0.000 1.097 33 F HN 0.207 nan 8.300 nan 0.000 0.595 34 V N -0.072 119.389 119.914 -0.754 0.000 3.202 34 V HA 0.910 5.033 4.120 0.005 0.000 0.306 34 V C -1.178 174.758 176.094 -0.263 0.000 1.283 34 V CA -1.214 60.871 62.300 -0.359 0.000 1.065 34 V CB 1.944 33.639 31.823 -0.214 0.000 1.079 34 V HN 0.554 nan 8.190 nan 0.000 0.448 35 R N 0.698 121.154 120.500 -0.074 0.000 2.663 35 R HA 0.829 5.172 4.340 0.005 0.000 0.267 35 R C -2.000 174.382 176.300 0.138 0.000 1.038 35 R CA -0.536 55.553 56.100 -0.018 0.000 0.886 35 R CB 1.398 31.652 30.300 -0.077 0.000 1.249 35 R HN 1.171 nan 8.270 nan 0.000 0.463 36 F N 1.452 121.401 119.950 -0.001 0.000 2.569 36 F HA 0.568 5.098 4.527 0.005 0.000 0.312 36 F C -1.665 174.165 175.800 0.050 0.000 1.109 36 F CA -0.629 57.401 58.000 0.050 0.000 0.919 36 F CB 2.348 41.419 39.000 0.118 0.000 1.211 36 F HN 0.736 nan 8.300 nan 0.000 0.446 37 D N 2.719 122.693 120.400 -0.711 0.000 2.757 37 D HA 0.175 4.819 4.640 0.005 0.000 0.249 37 D C 0.542 176.377 176.300 -0.774 0.000 1.168 37 D CA -0.032 53.669 54.000 -0.500 0.000 0.870 37 D CB 2.317 42.958 40.800 -0.265 0.000 1.411 37 D HN 0.570 nan 8.370 nan 0.000 0.525 38 S N 2.638 118.131 115.700 -0.345 0.000 2.469 38 S HA -0.153 4.320 4.470 0.005 0.000 0.238 38 S C 0.680 175.209 174.600 -0.119 0.000 0.998 38 S CA 0.966 59.089 58.200 -0.128 0.000 0.957 38 S CB 0.055 63.370 63.200 0.192 0.000 0.764 38 S HN 0.419 nan 8.310 nan 0.000 0.514 39 D N 1.521 121.840 120.400 -0.136 0.000 2.369 39 D HA 0.437 5.080 4.640 0.005 0.000 0.211 39 D C 0.686 176.919 176.300 -0.113 0.000 1.077 39 D CA 0.413 54.360 54.000 -0.088 0.000 0.842 39 D CB 0.306 41.074 40.800 -0.054 0.000 0.947 39 D HN 0.577 nan 8.370 nan 0.000 0.509 40 A N 0.690 123.399 122.820 -0.185 0.000 2.498 40 A HA 0.409 4.732 4.320 0.005 0.000 0.239 40 A C 1.623 179.142 177.584 -0.108 0.000 1.068 40 A CA 0.419 52.360 52.037 -0.160 0.000 0.766 40 A CB 0.530 19.396 19.000 -0.223 0.000 1.003 40 A HN 0.159 nan 8.150 nan 0.000 0.497 41 A N 1.764 124.539 122.820 -0.076 0.000 2.019 41 A HA -0.040 4.284 4.320 0.005 0.000 0.219 41 A C 2.404 179.965 177.584 -0.038 0.000 1.164 41 A CA 2.191 54.199 52.037 -0.049 0.000 0.644 41 A CB -0.815 18.160 19.000 -0.042 0.000 0.805 41 A HN 1.646 nan 8.150 nan 0.000 0.449 42 S N -2.157 113.515 115.700 -0.046 0.000 2.377 42 S HA -0.124 4.350 4.470 0.005 0.000 0.223 42 S C 1.050 175.658 174.600 0.013 0.000 1.030 42 S CA 1.090 59.276 58.200 -0.024 0.000 0.970 42 S CB -0.250 62.928 63.200 -0.037 0.000 0.830 42 S HN 0.521 nan 8.310 nan 0.000 0.473 43 Q N 0.311 120.118 119.800 0.011 0.000 2.502 43 Q HA -0.110 4.233 4.340 0.005 0.000 0.273 43 Q C -0.764 175.393 176.000 0.262 0.000 1.127 43 Q CA 0.733 56.606 55.803 0.115 0.000 0.952 43 Q CB -0.962 27.835 28.738 0.098 0.000 1.333 43 Q HN 0.642 nan 8.270 nan 0.000 0.494 44 R N -0.309 120.333 120.500 0.237 0.000 2.808 44 R HA 0.497 4.841 4.340 0.005 0.000 0.272 44 R C -0.041 176.467 176.300 0.346 0.000 0.995 44 R CA -1.178 55.078 56.100 0.261 0.000 0.917 44 R CB 0.986 31.353 30.300 0.113 0.000 1.217 44 R HN 0.170 nan 8.270 nan 0.000 0.471 45 M N 1.981 121.785 119.600 0.340 0.000 2.246 45 M HA 0.082 4.565 4.480 0.005 0.000 0.350 45 M C -0.473 175.943 176.300 0.193 0.000 1.406 45 M CA 1.063 56.574 55.300 0.352 0.000 1.089 45 M CB 0.346 33.149 32.600 0.337 0.000 1.782 45 M HN 0.311 nan 8.290 nan 0.000 0.457 46 E N 6.635 126.884 120.200 0.081 0.000 2.212 46 E HA 0.526 4.879 4.350 0.005 0.000 0.270 46 E C -2.535 173.971 176.600 -0.157 0.000 0.956 46 E CA -2.202 54.099 56.400 -0.166 0.000 0.825 46 E CB 0.880 30.504 29.700 -0.126 0.000 1.167 46 E HN 0.479 nan 8.360 nan 0.000 0.400 47 P HA 0.171 nan 4.420 nan 0.000 0.280 47 P C -0.153 177.077 177.300 -0.116 0.000 1.244 47 P CA -0.319 62.699 63.100 -0.137 0.000 0.784 47 P CB 1.153 32.715 31.700 -0.230 0.000 0.913 48 R N 1.245 121.679 120.500 -0.109 0.000 2.487 48 R HA 0.423 4.766 4.340 0.005 0.000 0.272 48 R C 0.074 176.301 176.300 -0.122 0.000 0.928 48 R CA -0.172 55.851 56.100 -0.128 0.000 1.077 48 R CB 0.547 30.750 30.300 -0.162 0.000 1.265 48 R HN 0.564 nan 8.270 nan 0.000 0.537 49 A N 0.964 123.656 122.820 -0.214 0.000 2.375 49 A HA 0.556 4.879 4.320 0.005 0.000 0.295 49 A C -2.255 175.110 177.584 -0.364 0.000 1.066 49 A CA -1.290 50.592 52.037 -0.258 0.000 0.722 49 A CB 1.651 20.470 19.000 -0.303 0.000 1.206 49 A HN -0.182 nan 8.150 nan 0.000 0.435 50 P HA -0.163 nan 4.420 nan 0.000 0.224 50 P C 0.806 178.183 177.300 0.128 0.000 1.138 50 P CA 1.489 64.620 63.100 0.051 0.000 0.780 50 P CB 0.023 31.801 31.700 0.129 0.000 0.755 51 W N -3.406 117.942 121.300 0.080 0.000 3.220 51 W HA 0.410 5.071 4.660 0.003 0.000 0.328 51 W C 0.767 177.347 176.519 0.101 0.000 1.205 51 W CA -0.205 57.185 57.345 0.076 0.000 1.773 51 W CB -0.814 28.677 29.460 0.052 0.000 1.086 51 W HN -0.097 nan 8.180 nan 0.000 0.622 52 I N 1.116 121.541 120.570 -0.242 0.000 4.035 52 I HA 0.078 4.251 4.170 0.005 0.000 0.321 52 I C 2.170 178.427 176.117 0.234 0.000 1.289 52 I CA 0.739 61.990 61.300 -0.082 0.000 1.236 52 I CB 0.054 37.943 38.000 -0.185 0.000 1.076 52 I HN -0.190 nan 8.210 nan 0.000 0.418 53 E N 0.552 120.840 120.200 0.146 0.000 2.077 53 E HA -0.240 4.113 4.350 0.005 0.000 0.193 53 E C 0.903 177.620 176.600 0.195 0.000 0.989 53 E CA 0.927 57.428 56.400 0.168 0.000 0.800 53 E CB -0.148 29.587 29.700 0.059 0.000 0.746 53 E HN 0.603 nan 8.360 nan 0.000 0.452 54 Q N 1.359 121.254 119.800 0.158 0.000 3.151 54 Q HA 0.060 4.403 4.340 0.005 0.000 0.277 54 Q C -0.336 175.753 176.000 0.149 0.000 1.343 54 Q CA 0.594 56.484 55.803 0.145 0.000 0.925 54 Q CB -0.001 28.817 28.738 0.133 0.000 1.771 54 Q HN 0.048 nan 8.270 nan 0.000 0.514 55 E N 0.110 120.429 120.200 0.198 0.000 2.406 55 E HA 0.052 4.405 4.350 0.005 0.000 0.215 55 E C -0.751 176.070 176.600 0.368 0.000 1.082 55 E CA 0.020 56.519 56.400 0.166 0.000 0.855 55 E CB -0.338 29.361 29.700 -0.002 0.000 0.945 55 E HN 0.647 nan 8.360 nan 0.000 0.430 56 G N 1.778 110.853 108.800 0.459 0.000 4.125 56 G HA2 0.305 4.268 3.960 0.005 0.000 0.301 56 G HA3 0.305 4.268 3.960 0.005 0.000 0.301 56 G C -1.727 173.489 174.900 0.527 0.000 1.273 56 G CA -0.521 45.009 45.100 0.716 0.000 1.095 56 G HN 0.219 nan 8.290 nan 0.000 0.582 57 P HA 0.196 nan 4.420 nan 0.000 0.179 57 P C 0.836 178.315 177.300 0.298 0.000 1.002 57 P CA 0.390 63.673 63.100 0.305 0.000 0.892 57 P CB 0.565 32.389 31.700 0.206 0.000 0.743 58 E N -1.814 118.523 120.200 0.228 0.000 2.498 58 E HA 0.045 4.398 4.350 0.005 0.000 0.203 58 E C 1.675 178.349 176.600 0.124 0.000 1.013 58 E CA -0.246 56.252 56.400 0.164 0.000 0.927 58 E CB -1.071 28.700 29.700 0.119 0.000 1.012 58 E HN 0.181 nan 8.360 nan 0.000 0.482 59 Y N 0.281 120.564 120.300 -0.028 0.000 2.293 59 Y HA -0.072 4.481 4.550 0.006 0.000 0.291 59 Y C 0.623 176.325 175.900 -0.329 0.000 1.137 59 Y CA 1.310 59.262 58.100 -0.247 0.000 1.202 59 Y CB 0.033 38.219 38.460 -0.457 0.000 0.990 59 Y HN 0.073 nan 8.280 nan 0.000 0.537 60 W N -0.139 121.200 121.300 0.065 0.000 3.290 60 W HA 0.150 4.812 4.660 0.004 0.000 0.287 60 W C 1.500 177.984 176.519 -0.059 0.000 1.288 60 W CA 0.223 57.556 57.345 -0.019 0.000 1.725 60 W CB 0.024 29.542 29.460 0.096 0.000 1.103 60 W HN 0.031 nan 8.180 nan 0.000 0.670 61 D N -0.456 120.000 120.400 0.093 0.000 2.149 61 D HA -0.032 4.611 4.640 0.005 0.000 0.206 61 D C 2.489 178.762 176.300 -0.045 0.000 0.967 61 D CA 1.787 55.814 54.000 0.044 0.000 0.848 61 D CB -0.365 40.463 40.800 0.048 0.000 0.998 61 D HN 0.051 nan 8.370 nan 0.000 0.474 62 G N 0.353 109.080 108.800 -0.123 0.000 2.404 62 G HA2 -0.186 3.777 3.960 0.005 0.000 0.214 62 G HA3 -0.186 3.777 3.960 0.005 0.000 0.214 62 G C 1.487 176.253 174.900 -0.224 0.000 1.189 62 G CA 0.318 45.317 45.100 -0.167 0.000 0.789 62 G HN 0.091 nan 8.290 nan 0.000 0.533 63 E N 0.287 120.279 120.200 -0.346 0.000 2.070 63 E HA -0.160 4.193 4.350 0.005 0.000 0.197 63 E C 2.544 179.027 176.600 -0.195 0.000 1.004 63 E CA 1.521 57.722 56.400 -0.332 0.000 0.805 63 E CB -0.918 28.498 29.700 -0.474 0.000 0.744 63 E HN 0.364 nan 8.360 nan 0.000 0.451 64 T N 0.225 114.718 114.554 -0.101 0.000 2.821 64 T HA -0.151 4.202 4.350 0.005 0.000 0.267 64 T C 1.982 176.583 174.700 -0.165 0.000 1.046 64 T CA 1.644 63.691 62.100 -0.089 0.000 1.139 64 T CB 0.054 68.941 68.868 0.032 0.000 0.871 64 T HN 0.133 nan 8.240 nan 0.000 0.454 65 R N 0.769 121.192 120.500 -0.127 0.000 2.073 65 R HA 0.001 4.344 4.340 0.005 0.000 0.229 65 R C 2.405 178.619 176.300 -0.143 0.000 1.120 65 R CA 1.463 57.491 56.100 -0.119 0.000 0.967 65 R CB -0.098 30.152 30.300 -0.084 0.000 0.862 65 R HN 0.382 nan 8.270 nan 0.000 0.436 66 K N -0.024 120.282 120.400 -0.157 0.000 2.288 66 K HA -0.030 4.293 4.320 0.005 0.000 0.201 66 K C 1.912 178.414 176.600 -0.164 0.000 1.048 66 K CA 1.047 57.260 56.287 -0.124 0.000 0.956 66 K CB -0.264 32.160 32.500 -0.126 0.000 0.746 66 K HN 0.133 nan 8.250 nan 0.000 0.461 67 V N 2.069 121.802 119.914 -0.302 0.000 2.488 67 V HA -0.130 3.993 4.120 0.005 0.000 0.246 67 V C 1.961 177.788 176.094 -0.444 0.000 1.046 67 V CA 1.477 63.545 62.300 -0.386 0.000 1.053 67 V CB -0.232 31.338 31.823 -0.422 0.000 0.679 67 V HN 0.276 nan 8.190 nan 0.000 0.458 68 K N -0.079 120.049 120.400 -0.453 0.000 2.211 68 K HA -0.050 4.273 4.320 0.005 0.000 0.203 68 K C 2.139 178.582 176.600 -0.262 0.000 1.050 68 K CA 1.256 57.316 56.287 -0.379 0.000 0.945 68 K CB -0.264 32.087 32.500 -0.247 0.000 0.732 68 K HN 0.562 nan 8.250 nan 0.000 0.451 69 A N 0.691 123.405 122.820 -0.176 0.000 1.929 69 A HA -0.145 4.179 4.320 0.005 0.000 0.216 69 A C 1.625 179.128 177.584 -0.135 0.000 1.176 69 A CA 1.261 53.226 52.037 -0.120 0.000 0.628 69 A CB -0.545 18.414 19.000 -0.068 0.000 0.816 69 A HN 0.224 nan 8.150 nan 0.000 0.444 70 H N 0.411 119.291 119.070 -0.316 0.000 2.353 70 H HA -0.108 4.451 4.556 0.005 0.000 0.300 70 H C 2.741 177.723 175.328 -0.577 0.000 1.090 70 H CA 1.928 57.759 56.048 -0.361 0.000 1.327 70 H CB -0.263 29.251 29.762 -0.412 0.000 1.383 70 H HN 0.627 nan 8.280 nan 0.000 0.508 71 S N 0.365 115.571 115.700 -0.823 0.000 2.370 71 S HA -0.275 4.198 4.470 0.005 0.000 0.226 71 S C 1.989 176.290 174.600 -0.498 0.000 1.033 71 S CA 1.565 58.963 58.200 -1.338 0.000 1.011 71 S CB -0.232 62.265 63.200 -1.171 0.000 0.852 71 S HN 0.516 nan 8.310 nan 0.000 0.457 72 Q N 0.355 119.978 119.800 -0.296 0.000 2.061 72 Q HA -0.103 4.240 4.340 0.005 0.000 0.204 72 Q C 2.464 178.428 176.000 -0.060 0.000 0.984 72 Q CA 2.082 57.802 55.803 -0.137 0.000 0.846 72 Q CB -0.694 27.976 28.738 -0.114 0.000 0.902 72 Q HN 0.662 nan 8.270 nan 0.000 0.421 73 T N -0.116 114.414 114.554 -0.040 0.000 2.720 73 T HA -0.181 4.172 4.350 0.005 0.000 0.268 73 T C 1.452 176.250 174.700 0.165 0.000 1.037 73 T CA 1.259 63.390 62.100 0.053 0.000 1.144 73 T CB -0.318 68.588 68.868 0.063 0.000 0.864 73 T HN 0.444 nan 8.240 nan 0.000 0.444 74 H N 0.019 119.097 119.070 0.014 0.000 2.428 74 H HA 0.091 4.650 4.556 0.006 0.000 0.296 74 H C 2.712 178.097 175.328 0.096 0.000 1.062 74 H CA 0.478 56.608 56.048 0.135 0.000 1.350 74 H CB 0.168 30.096 29.762 0.277 0.000 1.403 74 H HN 0.045 nan 8.280 nan 0.000 0.533 75 R N 1.049 121.638 120.500 0.148 0.000 2.073 75 R HA -0.106 4.238 4.340 0.005 0.000 0.234 75 R C 2.308 178.640 176.300 0.053 0.000 1.134 75 R CA 0.986 57.140 56.100 0.090 0.000 0.952 75 R CB -0.444 29.876 30.300 0.034 0.000 0.850 75 R HN 0.157 nan 8.270 nan 0.000 0.433 76 V N 1.297 121.226 119.914 0.025 0.000 2.270 76 V HA -0.224 3.899 4.120 0.005 0.000 0.245 76 V C 1.773 177.841 176.094 -0.042 0.000 1.043 76 V CA 2.036 64.327 62.300 -0.016 0.000 1.014 76 V CB -0.671 31.135 31.823 -0.028 0.000 0.645 76 V HN 0.209 nan 8.190 nan 0.000 0.447 77 D N 0.313 120.701 120.400 -0.021 0.000 2.244 77 D HA -0.217 4.426 4.640 0.005 0.000 0.197 77 D C 1.912 178.149 176.300 -0.104 0.000 1.006 77 D CA 1.464 55.422 54.000 -0.069 0.000 0.888 77 D CB -0.347 40.458 40.800 0.007 0.000 0.912 77 D HN 0.398 nan 8.370 nan 0.000 0.452 78 L N -0.610 120.603 121.223 -0.016 0.000 2.179 78 L HA 0.059 4.402 4.340 0.005 0.000 0.208 78 L C 2.517 179.355 176.870 -0.055 0.000 1.096 78 L CA 1.056 55.904 54.840 0.013 0.000 0.779 78 L CB -0.403 41.724 42.059 0.114 0.000 0.922 78 L HN 0.079 nan 8.230 nan 0.000 0.443 79 G N -0.549 108.205 108.800 -0.078 0.000 2.404 79 G HA2 -0.189 3.774 3.960 0.005 0.000 0.214 79 G HA3 -0.189 3.774 3.960 0.005 0.000 0.214 79 G C 1.552 176.317 174.900 -0.224 0.000 1.189 79 G CA 1.083 46.119 45.100 -0.106 0.000 0.789 79 G HN 0.232 nan 8.290 nan 0.000 0.533 80 T N 1.777 116.144 114.554 -0.313 0.000 2.607 80 T HA -0.154 4.199 4.350 0.005 0.000 0.267 80 T C 2.420 176.637 174.700 -0.805 0.000 1.049 80 T CA 1.357 63.108 62.100 -0.583 0.000 1.162 80 T CB -0.392 68.130 68.868 -0.577 0.000 0.863 80 T HN 0.121 nan 8.240 nan 0.000 0.424 81 L N 0.197 121.059 121.223 -0.602 0.000 2.131 81 L HA -0.068 4.275 4.340 0.005 0.000 0.210 81 L C 2.866 179.592 176.870 -0.240 0.000 1.092 81 L CA 1.229 55.765 54.840 -0.506 0.000 0.759 81 L CB -0.428 41.078 42.059 -0.921 0.000 0.903 81 L HN 0.147 nan 8.230 nan 0.000 0.435 82 R N -0.110 120.269 120.500 -0.203 0.000 2.075 82 R HA -0.130 4.213 4.340 0.005 0.000 0.232 82 R C 2.295 178.568 176.300 -0.044 0.000 1.126 82 R CA 1.375 57.439 56.100 -0.060 0.000 0.963 82 R CB -0.468 29.815 30.300 -0.029 0.000 0.858 82 R HN 0.412 nan 8.270 nan 0.000 0.435 83 G N -0.224 108.492 108.800 -0.140 0.000 2.421 83 G HA2 -0.269 3.695 3.960 0.005 0.000 0.216 83 G HA3 -0.269 3.695 3.960 0.005 0.000 0.216 83 G C 0.913 175.794 174.900 -0.032 0.000 1.171 83 G CA 0.669 45.703 45.100 -0.109 0.000 0.775 83 G HN 0.245 nan 8.290 nan 0.000 0.543 84 Y N 0.412 120.607 120.300 -0.175 0.000 2.030 84 Y HA -0.138 4.415 4.550 0.005 0.000 0.274 84 Y C 2.427 178.129 175.900 -0.329 0.000 1.153 84 Y CA 0.675 58.583 58.100 -0.321 0.000 1.115 84 Y CB -1.252 36.902 38.460 -0.510 0.000 0.969 84 Y HN 0.321 nan 8.280 nan 0.000 0.488 85 Y N 0.325 120.690 120.300 0.108 0.000 2.477 85 Y HA 0.075 4.629 4.550 0.005 0.000 0.303 85 Y C 1.126 177.053 175.900 0.046 0.000 1.202 85 Y CA 0.410 58.554 58.100 0.075 0.000 1.282 85 Y CB -0.761 37.757 38.460 0.095 0.000 1.071 85 Y HN 0.295 nan 8.280 nan 0.000 0.510 86 N N 0.968 119.741 118.700 0.121 0.000 2.754 86 N HA -0.241 4.503 4.740 0.005 0.000 0.248 86 N C -0.391 175.173 175.510 0.090 0.000 1.093 86 N CA 0.040 53.138 53.050 0.080 0.000 0.699 86 N CB -0.631 37.897 38.487 0.069 0.000 1.016 86 N HN 0.544 nan 8.380 nan 0.000 0.552 87 Q N -0.022 119.833 119.800 0.093 0.000 2.162 87 Q HA 0.548 4.892 4.340 0.005 0.000 0.197 87 Q C 0.325 176.377 176.000 0.086 0.000 1.013 87 Q CA -0.204 55.654 55.803 0.093 0.000 1.040 87 Q CB 1.172 29.946 28.738 0.060 0.000 1.114 87 Q HN 0.452 nan 8.270 nan 0.000 0.547 88 S N -1.565 114.207 115.700 0.118 0.000 2.715 88 S HA 0.263 4.737 4.470 0.005 0.000 0.307 88 S C 0.025 174.694 174.600 0.114 0.000 1.119 88 S CA -0.857 57.400 58.200 0.095 0.000 0.937 88 S CB 1.142 64.388 63.200 0.077 0.000 1.150 88 S HN 0.624 nan 8.310 nan 0.000 0.521 89 E N 0.356 120.603 120.200 0.078 0.000 2.511 89 E HA 0.158 4.511 4.350 0.005 0.000 0.196 89 E C 1.567 178.203 176.600 0.060 0.000 1.066 89 E CA 0.390 56.833 56.400 0.071 0.000 0.871 89 E CB -0.339 29.389 29.700 0.046 0.000 0.863 89 E HN 0.621 nan 8.360 nan 0.000 0.520 90 A N 2.318 125.173 122.820 0.059 0.000 2.279 90 A HA 0.059 4.382 4.320 0.005 0.000 0.190 90 A C 1.588 179.177 177.584 0.008 0.000 1.210 90 A CA 1.051 53.108 52.037 0.033 0.000 0.768 90 A CB -1.313 17.706 19.000 0.033 0.000 0.887 90 A HN 0.328 nan 8.150 nan 0.000 0.530 91 G N -1.448 107.337 108.800 -0.024 0.000 2.712 91 G HA2 0.372 4.335 3.960 0.005 0.000 0.258 91 G HA3 0.372 4.335 3.960 0.005 0.000 0.258 91 G C 0.271 175.036 174.900 -0.225 0.000 1.241 91 G CA 0.576 45.593 45.100 -0.139 0.000 0.923 91 G HN 0.866 nan 8.290 nan 0.000 0.548 92 S N -1.071 114.444 115.700 -0.309 0.000 2.578 92 S HA 0.571 5.045 4.470 0.005 0.000 0.283 92 S C -0.534 173.765 174.600 -0.502 0.000 1.195 92 S CA -0.755 57.291 58.200 -0.255 0.000 1.050 92 S CB 0.464 63.586 63.200 -0.129 0.000 1.012 92 S HN 0.572 nan 8.310 nan 0.000 0.511 93 H N 1.160 120.226 119.070 -0.007 0.000 2.946 93 H HA 0.488 5.047 4.556 0.005 0.000 0.365 93 H C -0.886 174.417 175.328 -0.042 0.000 1.197 93 H CA -0.604 55.400 56.048 -0.074 0.000 1.131 93 H CB 1.870 31.613 29.762 -0.031 0.000 1.849 93 H HN 0.582 nan 8.280 nan 0.000 0.555 94 T N 1.781 116.329 114.554 -0.011 0.000 2.881 94 T HA 0.372 4.725 4.350 0.005 0.000 0.291 94 T C 0.113 174.827 174.700 0.024 0.000 0.990 94 T CA -0.803 61.300 62.100 0.004 0.000 0.976 94 T CB 1.236 70.073 68.868 -0.052 0.000 0.970 94 T HN 0.471 nan 8.240 nan 0.000 0.438 95 V N 1.627 121.603 119.914 0.103 0.000 2.630 95 V HA 0.807 4.931 4.120 0.005 0.000 0.305 95 V C -0.766 175.258 176.094 -0.117 0.000 1.046 95 V CA -0.804 61.484 62.300 -0.019 0.000 0.934 95 V CB 1.775 33.568 31.823 -0.050 0.000 1.003 95 V HN 0.857 nan 8.190 nan 0.000 0.451 96 Q N 1.976 121.578 119.800 -0.331 0.000 2.397 96 Q HA 0.689 5.032 4.340 0.005 0.000 0.275 96 Q C -1.016 174.819 176.000 -0.275 0.000 1.090 96 Q CA -0.740 54.968 55.803 -0.159 0.000 0.809 96 Q CB 2.972 31.681 28.738 -0.048 0.000 1.362 96 Q HN 0.870 nan 8.270 nan 0.000 0.431 97 R N 2.059 122.627 120.500 0.113 0.000 2.651 97 R HA 0.624 4.967 4.340 0.005 0.000 0.278 97 R C -1.895 174.596 176.300 0.320 0.000 1.010 97 R CA -0.608 55.654 56.100 0.270 0.000 0.896 97 R CB 1.760 32.382 30.300 0.537 0.000 1.211 97 R HN 0.615 nan 8.270 nan 0.000 0.456 98 M N 4.982 124.690 119.600 0.180 0.000 2.255 98 M HA 0.274 4.758 4.480 0.005 0.000 0.275 98 M C -2.171 174.253 176.300 0.208 0.000 1.050 98 M CA -0.535 54.751 55.300 -0.024 0.000 0.978 98 M CB 1.681 34.150 32.600 -0.219 0.000 1.761 98 M HN 0.698 nan 8.290 nan 0.000 0.479 99 Y N 1.913 122.411 120.300 0.331 0.000 2.615 99 Y HA 0.974 5.527 4.550 0.005 0.000 0.341 99 Y C -0.452 175.717 175.900 0.448 0.000 1.089 99 Y CA -0.745 57.647 58.100 0.486 0.000 1.049 99 Y CB 1.173 40.030 38.460 0.661 0.000 1.296 99 Y HN 0.947 nan 8.280 nan 0.000 0.470 100 G N -0.708 108.472 108.800 0.635 0.000 2.337 100 G HA2 0.474 4.437 3.960 0.005 0.000 0.298 100 G HA3 0.474 4.437 3.960 0.005 0.000 0.298 100 G C -1.572 173.157 174.900 -0.285 0.000 1.335 100 G CA -0.477 44.827 45.100 0.339 0.000 0.875 100 G HN 1.663 nan 8.290 nan 0.000 0.579 101 c N -0.871 117.636 118.600 -0.155 0.000 2.889 101 c HA 0.932 5.505 4.570 0.005 0.000 0.307 101 c C -1.078 172.959 174.090 -0.088 0.000 1.251 101 c CA -1.244 54.964 56.329 -0.202 0.000 1.593 101 c CB 1.842 44.390 42.510 0.064 0.000 2.104 101 c HN 0.747 nan 8.230 nan 0.000 0.476 102 D N 0.960 121.307 120.400 -0.089 0.000 2.248 102 D HA 0.643 5.287 4.640 0.005 0.000 0.246 102 D C -0.267 175.993 176.300 -0.067 0.000 1.027 102 D CA -0.031 53.960 54.000 -0.015 0.000 0.853 102 D CB 2.137 42.957 40.800 0.033 0.000 1.243 102 D HN 0.893 nan 8.370 nan 0.000 0.462 103 V N -1.239 118.665 119.914 -0.017 0.000 2.864 103 V HA 0.945 5.068 4.120 0.005 0.000 0.314 103 V C 0.572 176.704 176.094 0.063 0.000 1.073 103 V CA -0.700 61.594 62.300 -0.010 0.000 0.956 103 V CB 1.533 33.313 31.823 -0.072 0.000 1.023 103 V HN 0.503 nan 8.190 nan 0.000 0.435 104 G N 1.492 110.357 108.800 0.109 0.000 2.494 104 G HA2 0.386 4.349 3.960 0.005 0.000 0.270 104 G HA3 0.386 4.349 3.960 0.005 0.000 0.270 104 G C 0.772 175.866 174.900 0.323 0.000 1.423 104 G CA 0.189 45.382 45.100 0.154 0.000 1.055 104 G HN 0.912 nan 8.290 nan 0.000 0.536 105 S N 0.380 116.228 115.700 0.247 0.000 2.406 105 S HA -0.086 4.387 4.470 0.005 0.000 0.228 105 S C 2.051 176.769 174.600 0.197 0.000 1.020 105 S CA 1.528 59.888 58.200 0.266 0.000 0.965 105 S CB -0.217 63.062 63.200 0.133 0.000 0.798 105 S HN 0.725 nan 8.310 nan 0.000 0.488 106 D N -0.733 119.758 120.400 0.151 0.000 2.144 106 D HA -0.152 4.491 4.640 0.005 0.000 0.200 106 D C 0.150 176.580 176.300 0.216 0.000 0.978 106 D CA 0.683 54.725 54.000 0.069 0.000 0.833 106 D CB -0.291 40.546 40.800 0.061 0.000 0.961 106 D HN 0.500 nan 8.370 nan 0.000 0.470 107 W N -0.160 121.151 121.300 0.018 0.000 1.258 107 W HA -0.138 4.524 4.660 0.003 0.000 0.250 107 W C -0.377 176.160 176.519 0.030 0.000 1.026 107 W CA -0.946 56.408 57.345 0.016 0.000 0.401 107 W CB -2.359 27.091 29.460 -0.017 0.000 2.041 107 W HN -0.075 nan 8.180 nan 0.000 1.075 108 R N 1.029 121.665 120.500 0.228 0.000 2.389 108 R HA 0.400 4.743 4.340 0.005 0.000 0.295 108 R C 0.368 176.761 176.300 0.154 0.000 1.075 108 R CA -0.599 55.603 56.100 0.169 0.000 1.005 108 R CB -0.095 30.280 30.300 0.125 0.000 0.987 108 R HN -0.089 nan 8.270 nan 0.000 0.452 109 F N 4.081 124.052 119.950 0.036 0.000 2.500 109 F HA -0.162 4.368 4.527 0.005 0.000 0.409 109 F C 0.322 176.134 175.800 0.021 0.000 0.982 109 F CA 0.720 58.727 58.000 0.011 0.000 1.163 109 F CB 0.338 39.332 39.000 -0.011 0.000 0.942 109 F HN 0.555 nan 8.300 nan 0.000 0.535 110 L N 5.160 125.960 121.223 -0.705 0.000 2.435 110 L HA 0.363 4.706 4.340 0.005 0.000 0.195 110 L C 0.667 177.050 176.870 -0.812 0.000 1.072 110 L CA 0.004 54.504 54.840 -0.567 0.000 0.833 110 L CB 0.186 42.109 42.059 -0.228 0.000 1.081 110 L HN 0.685 nan 8.230 nan 0.000 0.485 111 R N -1.385 118.645 120.500 -0.784 0.000 2.739 111 R HA 0.550 4.893 4.340 0.005 0.000 0.271 111 R C -1.470 174.691 176.300 -0.231 0.000 1.010 111 R CA -0.344 55.495 56.100 -0.435 0.000 0.897 111 R CB 2.173 32.432 30.300 -0.068 0.000 1.236 111 R HN 0.167 nan 8.270 nan 0.000 0.466 112 G N 1.886 110.697 108.800 0.018 0.000 2.740 112 G HA2 0.564 4.527 3.960 0.005 0.000 0.296 112 G HA3 0.564 4.527 3.960 0.005 0.000 0.296 112 G C -1.932 172.999 174.900 0.052 0.000 1.439 112 G CA -0.448 44.652 45.100 -0.001 0.000 1.066 112 G HN 0.439 nan 8.290 nan 0.000 0.527 113 Y N -0.129 120.324 120.300 0.254 0.000 2.581 113 Y HA 0.834 5.387 4.550 0.006 0.000 0.345 113 Y C -0.597 175.539 175.900 0.393 0.000 1.036 113 Y CA -1.730 56.521 58.100 0.253 0.000 1.042 113 Y CB 2.115 40.685 38.460 0.184 0.000 1.289 113 Y HN 0.653 nan 8.280 nan 0.000 0.471 114 H N 2.029 121.381 119.070 0.469 0.000 3.278 114 H HA 0.281 4.840 4.556 0.005 0.000 0.326 114 H C -1.917 173.724 175.328 0.521 0.000 1.113 114 H CA -0.468 55.884 56.048 0.507 0.000 1.553 114 H CB 1.465 31.489 29.762 0.437 0.000 1.997 114 H HN 1.036 nan 8.280 nan 0.000 0.456 115 Q N 3.664 123.560 119.800 0.161 0.000 2.528 115 Q HA 0.469 4.813 4.340 0.005 0.000 0.289 115 Q C -1.699 174.451 176.000 0.249 0.000 1.091 115 Q CA -1.347 54.608 55.803 0.253 0.000 0.797 115 Q CB 3.194 32.071 28.738 0.231 0.000 1.466 115 Q HN 0.449 nan 8.270 nan 0.000 0.436 116 Y N -0.435 119.985 120.300 0.200 0.000 2.390 116 Y HA 0.611 5.164 4.550 0.005 0.000 0.324 116 Y C -1.931 174.113 175.900 0.241 0.000 1.151 116 Y CA -0.381 57.849 58.100 0.217 0.000 1.053 116 Y CB 2.038 40.670 38.460 0.287 0.000 1.277 116 Y HN 0.955 nan 8.280 nan 0.000 0.432 117 A N 4.562 127.404 122.820 0.037 0.000 2.401 117 A HA 0.695 5.018 4.320 0.005 0.000 0.310 117 A C -2.532 175.095 177.584 0.072 0.000 1.075 117 A CA -0.631 51.494 52.037 0.146 0.000 0.746 117 A CB 1.141 20.191 19.000 0.083 0.000 1.277 117 A HN 0.664 nan 8.150 nan 0.000 0.425 118 Y N 1.371 121.677 120.300 0.009 0.000 2.328 118 Y HA 0.430 4.983 4.550 0.005 0.000 0.336 118 Y C -0.288 175.574 175.900 -0.063 0.000 0.960 118 Y CA -0.859 57.193 58.100 -0.081 0.000 1.134 118 Y CB 0.947 39.310 38.460 -0.162 0.000 1.166 118 Y HN 0.883 nan 8.280 nan 0.000 0.464 119 D N 4.611 124.744 120.400 -0.444 0.000 2.699 119 D HA -0.184 4.459 4.640 0.005 0.000 0.239 119 D C 1.225 177.427 176.300 -0.164 0.000 1.136 119 D CA 1.794 55.572 54.000 -0.371 0.000 0.668 119 D CB -1.123 39.360 40.800 -0.528 0.000 1.060 119 D HN 1.184 nan 8.370 nan 0.000 0.429 120 G N -1.020 107.725 108.800 -0.091 0.000 2.458 120 G HA2 -0.375 3.588 3.960 0.005 0.000 0.237 120 G HA3 -0.375 3.588 3.960 0.005 0.000 0.237 120 G C 0.388 175.287 174.900 -0.001 0.000 1.113 120 G CA 0.727 45.804 45.100 -0.039 0.000 0.655 120 G HN 0.365 nan 8.290 nan 0.000 0.513 121 K N 2.249 122.652 120.400 0.006 0.000 2.234 121 K HA 0.340 4.663 4.320 0.005 0.000 0.282 121 K C 0.075 176.748 176.600 0.122 0.000 1.039 121 K CA -0.608 55.710 56.287 0.051 0.000 0.928 121 K CB 0.784 33.308 32.500 0.040 0.000 1.039 121 K HN 0.349 nan 8.250 nan 0.000 0.470 122 D N 1.256 121.733 120.400 0.128 0.000 2.515 122 D HA -0.160 4.483 4.640 0.005 0.000 0.232 122 D C 0.534 176.996 176.300 0.270 0.000 1.157 122 D CA 0.832 54.942 54.000 0.183 0.000 0.871 122 D CB 0.467 41.350 40.800 0.138 0.000 1.200 122 D HN 0.569 nan 8.370 nan 0.000 0.466 123 Y N 1.119 121.526 120.300 0.177 0.000 2.820 123 Y HA 0.375 4.928 4.550 0.005 0.000 0.261 123 Y C -0.120 175.851 175.900 0.118 0.000 1.123 123 Y CA -0.080 58.127 58.100 0.178 0.000 1.217 123 Y CB 0.921 39.548 38.460 0.278 0.000 1.432 123 Y HN 0.420 nan 8.280 nan 0.000 0.461 124 I N 0.660 121.358 120.570 0.214 0.000 2.800 124 I HA 0.612 4.786 4.170 0.005 0.000 0.294 124 I C -2.025 174.340 176.117 0.414 0.000 1.538 124 I CA -0.708 60.672 61.300 0.133 0.000 1.010 124 I CB 1.983 39.886 38.000 -0.163 0.000 1.381 124 I HN 0.138 nan 8.210 nan 0.000 0.462 125 A N 5.488 128.635 122.820 0.546 0.000 2.604 125 A HA 0.725 5.048 4.320 0.005 0.000 0.295 125 A C -2.318 175.641 177.584 0.626 0.000 1.067 125 A CA -0.497 51.902 52.037 0.603 0.000 0.683 125 A CB 1.812 21.023 19.000 0.352 0.000 1.281 125 A HN 0.609 nan 8.150 nan 0.000 0.407 126 L N 1.423 122.885 121.223 0.397 0.000 2.264 126 L HA 0.514 4.857 4.340 0.005 0.000 0.289 126 L C 0.362 177.230 176.870 -0.003 0.000 1.044 126 L CA -0.052 54.719 54.840 -0.116 0.000 0.807 126 L CB 0.629 42.548 42.059 -0.233 0.000 1.192 126 L HN 0.770 nan 8.230 nan 0.000 0.425 127 K N 2.647 123.005 120.400 -0.071 0.000 2.159 127 K HA 0.062 4.385 4.320 0.005 0.000 0.242 127 K C 0.940 177.552 176.600 0.021 0.000 1.043 127 K CA 0.083 56.372 56.287 0.003 0.000 0.856 127 K CB 0.335 32.830 32.500 -0.010 0.000 1.072 127 K HN 0.630 nan 8.250 nan 0.000 0.514 128 E N 0.918 121.144 120.200 0.044 0.000 2.150 128 E HA -0.184 4.169 4.350 0.005 0.000 0.193 128 E C 1.225 177.861 176.600 0.061 0.000 0.985 128 E CA 1.680 58.120 56.400 0.067 0.000 0.814 128 E CB -0.011 29.724 29.700 0.058 0.000 0.752 128 E HN 0.573 nan 8.360 nan 0.000 0.466 129 D N -0.021 120.395 120.400 0.026 0.000 2.269 129 D HA -0.113 4.530 4.640 0.005 0.000 0.208 129 D C 0.663 176.960 176.300 -0.007 0.000 0.963 129 D CA 0.300 54.312 54.000 0.020 0.000 0.864 129 D CB -0.361 40.441 40.800 0.003 0.000 0.936 129 D HN 0.097 nan 8.370 nan 0.000 0.505 130 L N -1.239 119.953 121.223 -0.051 0.000 3.548 130 L HA -0.247 4.096 4.340 0.005 0.000 0.443 130 L C 0.616 177.391 176.870 -0.158 0.000 1.286 130 L CA 0.193 54.960 54.840 -0.120 0.000 0.863 130 L CB -1.973 40.052 42.059 -0.056 0.000 1.734 130 L HN 0.163 nan 8.230 nan 0.000 0.873 131 R N -1.233 119.163 120.500 -0.174 0.000 2.582 131 R HA 0.258 4.601 4.340 0.005 0.000 0.285 131 R C 0.280 176.485 176.300 -0.158 0.000 0.940 131 R CA 0.725 56.749 56.100 -0.127 0.000 1.072 131 R CB 1.123 31.392 30.300 -0.053 0.000 1.527 131 R HN 0.516 nan 8.270 nan 0.000 0.538 132 S N -1.226 114.313 115.700 -0.269 0.000 2.638 132 S HA 0.575 5.048 4.470 0.005 0.000 0.274 132 S C -1.420 172.972 174.600 -0.347 0.000 1.157 132 S CA -0.991 57.093 58.200 -0.194 0.000 0.826 132 S CB 1.456 64.640 63.200 -0.027 0.000 1.139 132 S HN 0.166 nan 8.310 nan 0.000 0.474 133 W N 0.229 121.592 121.300 0.103 0.000 2.799 133 W HA 0.634 5.297 4.660 0.005 0.000 0.349 133 W C -0.644 175.912 176.519 0.062 0.000 1.100 133 W CA -0.597 56.815 57.345 0.112 0.000 1.174 133 W CB 2.136 31.673 29.460 0.128 0.000 1.427 133 W HN 0.586 nan 8.180 nan 0.000 0.547 134 T N 2.041 116.808 114.554 0.355 0.000 2.791 134 T HA 0.597 4.950 4.350 0.005 0.000 0.288 134 T C -0.398 174.364 174.700 0.104 0.000 0.999 134 T CA -0.545 61.664 62.100 0.181 0.000 0.952 134 T CB 0.962 69.920 68.868 0.150 0.000 0.938 134 T HN 0.491 nan 8.240 nan 0.000 0.444 135 A N 2.274 125.097 122.820 0.004 0.000 2.252 135 A HA 0.707 5.030 4.320 0.005 0.000 0.309 135 A C 1.434 178.955 177.584 -0.106 0.000 1.285 135 A CA -0.567 51.393 52.037 -0.129 0.000 0.900 135 A CB 0.193 19.079 19.000 -0.190 0.000 1.157 135 A HN 0.997 nan 8.150 nan 0.000 0.536 136 A N 2.482 125.225 122.820 -0.130 0.000 1.969 136 A HA 0.149 4.472 4.320 0.005 0.000 0.218 136 A C 0.915 178.474 177.584 -0.042 0.000 1.169 136 A CA 1.716 53.726 52.037 -0.044 0.000 0.635 136 A CB -0.294 18.717 19.000 0.018 0.000 0.810 136 A HN 0.917 nan 8.150 nan 0.000 0.445 137 D N -4.399 115.936 120.400 -0.108 0.000 2.946 137 D HA 0.191 4.834 4.640 0.005 0.000 0.337 137 D C 0.417 176.616 176.300 -0.169 0.000 1.332 137 D CA -0.425 53.531 54.000 -0.075 0.000 0.935 137 D CB 0.136 40.959 40.800 0.039 0.000 1.440 137 D HN -0.099 nan 8.370 nan 0.000 0.540 138 M N 0.579 120.086 119.600 -0.155 0.000 2.349 138 M HA 0.265 4.748 4.480 0.005 0.000 0.266 138 M C 1.760 177.851 176.300 -0.349 0.000 1.076 138 M CA 1.776 56.944 55.300 -0.219 0.000 1.126 138 M CB -0.672 31.832 32.600 -0.161 0.000 1.392 138 M HN 0.560 nan 8.290 nan 0.000 0.440 139 A N -0.441 122.146 122.820 -0.388 0.000 1.897 139 A HA 0.177 4.500 4.320 0.005 0.000 0.215 139 A C 2.244 179.472 177.584 -0.593 0.000 1.181 139 A CA 1.461 53.127 52.037 -0.617 0.000 0.620 139 A CB -1.223 17.354 19.000 -0.704 0.000 0.821 139 A HN 0.532 nan 8.150 nan 0.000 0.443 140 A N -1.128 121.326 122.820 -0.610 0.000 2.172 140 A HA -0.097 4.226 4.320 0.005 0.000 0.216 140 A C 1.999 179.169 177.584 -0.690 0.000 1.154 140 A CA 1.778 53.181 52.037 -1.055 0.000 0.701 140 A CB -0.365 17.903 19.000 -1.221 0.000 0.789 140 A HN 0.550 nan 8.150 nan 0.000 0.465 141 Q N -0.880 118.594 119.800 -0.543 0.000 2.187 141 Q HA -0.049 4.294 4.340 0.005 0.000 0.199 141 Q C 1.916 177.541 176.000 -0.624 0.000 0.957 141 Q CA 1.938 57.423 55.803 -0.531 0.000 0.857 141 Q CB -0.330 28.153 28.738 -0.426 0.000 0.929 141 Q HN 0.543 nan 8.270 nan 0.000 0.453 142 T N -0.665 113.558 114.554 -0.553 0.000 2.904 142 T HA -0.073 4.281 4.350 0.005 0.000 0.267 142 T C 1.501 175.965 174.700 -0.394 0.000 1.059 142 T CA 1.592 63.428 62.100 -0.441 0.000 1.137 142 T CB -0.224 68.314 68.868 -0.549 0.000 0.879 142 T HN 0.353 nan 8.240 nan 0.000 0.467 143 T N 1.526 115.767 114.554 -0.523 0.000 2.904 143 T HA 0.018 4.371 4.350 0.005 0.000 0.267 143 T C 1.913 176.166 174.700 -0.744 0.000 1.059 143 T CA 0.777 62.457 62.100 -0.700 0.000 1.137 143 T CB -0.024 68.326 68.868 -0.864 0.000 0.879 143 T HN 0.365 nan 8.240 nan 0.000 0.467 144 K N 0.599 120.645 120.400 -0.591 0.000 2.057 144 K HA -0.154 4.169 4.320 0.005 0.000 0.207 144 K C 2.010 178.539 176.600 -0.118 0.000 1.049 144 K CA 1.450 57.506 56.287 -0.385 0.000 0.931 144 K CB -0.174 32.143 32.500 -0.304 0.000 0.714 144 K HN 0.555 nan 8.250 nan 0.000 0.440 145 H N -0.211 118.773 119.070 -0.143 0.000 2.357 145 H HA -0.083 4.476 4.556 0.005 0.000 0.301 145 H C 2.248 177.545 175.328 -0.052 0.000 1.082 145 H CA 1.419 57.423 56.048 -0.073 0.000 1.342 145 H CB 0.171 29.880 29.762 -0.088 0.000 1.389 145 H HN 0.198 nan 8.280 nan 0.000 0.511 146 K N 0.482 120.902 120.400 0.033 0.000 2.026 146 K HA -0.192 4.131 4.320 0.005 0.000 0.208 146 K C 1.659 178.346 176.600 0.145 0.000 1.048 146 K CA 1.517 57.828 56.287 0.040 0.000 0.929 146 K CB -0.112 32.372 32.500 -0.026 0.000 0.713 146 K HN 0.253 nan 8.250 nan 0.000 0.439 147 W N 2.053 123.265 121.300 -0.146 0.000 2.425 147 W HA -0.026 4.638 4.660 0.006 0.000 0.277 147 W C 1.880 178.387 176.519 -0.021 0.000 1.231 147 W CA 0.755 58.004 57.345 -0.160 0.000 1.248 147 W CB -0.411 28.791 29.460 -0.430 0.000 1.117 147 W HN 0.324 nan 8.180 nan 0.000 0.568 148 E N -0.458 119.882 120.200 0.233 0.000 2.072 148 E HA -0.130 4.223 4.350 0.005 0.000 0.191 148 E C 2.286 178.875 176.600 -0.019 0.000 0.985 148 E CA 1.432 57.951 56.400 0.198 0.000 0.801 148 E CB -0.310 29.516 29.700 0.210 0.000 0.750 148 E HN 0.096 nan 8.360 nan 0.000 0.452 149 A N 0.789 123.572 122.820 -0.061 0.000 2.066 149 A HA 0.066 4.390 4.320 0.005 0.000 0.218 149 A C 2.124 179.539 177.584 -0.283 0.000 1.157 149 A CA 1.185 53.096 52.037 -0.211 0.000 0.670 149 A CB -0.135 18.806 19.000 -0.098 0.000 0.804 149 A HN 0.251 nan 8.150 nan 0.000 0.453 150 A N -1.626 121.129 122.820 -0.109 0.000 2.251 150 A HA 0.269 4.592 4.320 0.005 0.000 0.209 150 A C 0.627 178.205 177.584 -0.010 0.000 1.187 150 A CA 0.470 52.472 52.037 -0.057 0.000 0.823 150 A CB -0.826 18.181 19.000 0.011 0.000 0.846 150 A HN 0.707 nan 8.150 nan 0.000 0.486 151 H N -2.075 117.028 119.070 0.056 0.000 2.626 151 H HA -0.149 4.410 4.556 0.005 0.000 0.317 151 H C 0.965 176.301 175.328 0.013 0.000 1.140 151 H CA 0.131 56.208 56.048 0.048 0.000 1.134 151 H CB -1.829 27.942 29.762 0.015 0.000 1.486 151 H HN 0.250 nan 8.280 nan 0.000 0.417 152 V N -0.851 119.123 119.914 0.100 0.000 2.548 152 V HA -0.234 3.889 4.120 0.005 0.000 0.249 152 V C 2.471 178.582 176.094 0.028 0.000 1.055 152 V CA 1.868 64.129 62.300 -0.065 0.000 1.065 152 V CB -0.515 31.062 31.823 -0.409 0.000 0.681 152 V HN 0.761 nan 8.190 nan 0.000 0.462 153 A N -0.276 122.662 122.820 0.196 0.000 1.969 153 A HA -0.191 4.132 4.320 0.005 0.000 0.218 153 A C 2.197 179.757 177.584 -0.040 0.000 1.169 153 A CA 1.573 53.624 52.037 0.023 0.000 0.635 153 A CB -0.364 18.580 19.000 -0.093 0.000 0.810 153 A HN 0.595 nan 8.150 nan 0.000 0.445 154 E N -0.266 119.940 120.200 0.009 0.000 2.051 154 E HA -0.204 4.149 4.350 0.005 0.000 0.192 154 E C 2.119 178.687 176.600 -0.055 0.000 0.991 154 E CA 1.298 57.679 56.400 -0.031 0.000 0.799 154 E CB -0.178 29.501 29.700 -0.035 0.000 0.748 154 E HN 0.580 nan 8.360 nan 0.000 0.449 155 Q N 0.295 120.063 119.800 -0.054 0.000 2.291 155 Q HA -0.100 4.243 4.340 0.005 0.000 0.206 155 Q C 2.288 178.234 176.000 -0.089 0.000 0.976 155 Q CA 0.844 56.601 55.803 -0.077 0.000 0.875 155 Q CB -0.192 28.485 28.738 -0.103 0.000 0.927 155 Q HN 0.380 nan 8.270 nan 0.000 0.450 156 L N -0.072 121.085 121.223 -0.110 0.000 2.068 156 L HA -0.067 4.276 4.340 0.005 0.000 0.204 156 L C 2.742 179.579 176.870 -0.055 0.000 1.076 156 L CA 0.812 55.584 54.840 -0.114 0.000 0.753 156 L CB -0.408 41.544 42.059 -0.180 0.000 0.910 156 L HN 0.145 nan 8.230 nan 0.000 0.439 157 R N 0.452 120.900 120.500 -0.085 0.000 2.115 157 R HA -0.269 4.074 4.340 0.005 0.000 0.239 157 R C 2.334 178.556 176.300 -0.129 0.000 1.133 157 R CA 2.016 58.049 56.100 -0.111 0.000 0.935 157 R CB -0.448 29.788 30.300 -0.107 0.000 0.853 157 R HN 0.359 nan 8.270 nan 0.000 0.433 158 A N 0.100 122.866 122.820 -0.090 0.000 1.884 158 A HA -0.289 4.035 4.320 0.005 0.000 0.219 158 A C 2.118 179.668 177.584 -0.057 0.000 1.197 158 A CA 1.896 53.886 52.037 -0.078 0.000 0.637 158 A CB -1.188 17.784 19.000 -0.046 0.000 0.827 158 A HN 0.725 nan 8.150 nan 0.000 0.450 159 Y N 0.041 120.263 120.300 -0.130 0.000 2.200 159 Y HA -0.075 4.478 4.550 0.005 0.000 0.290 159 Y C 1.917 177.758 175.900 -0.098 0.000 1.137 159 Y CA 1.829 59.864 58.100 -0.109 0.000 1.163 159 Y CB -0.338 38.038 38.460 -0.140 0.000 0.988 159 Y HN 0.184 nan 8.280 nan 0.000 0.518 160 L N 0.247 121.370 121.223 -0.166 0.000 2.191 160 L HA -0.173 4.170 4.340 0.005 0.000 0.212 160 L C 2.062 178.725 176.870 -0.345 0.000 1.103 160 L CA 1.774 56.477 54.840 -0.228 0.000 0.769 160 L CB -0.288 41.752 42.059 -0.033 0.000 0.908 160 L HN 0.330 nan 8.230 nan 0.000 0.438 161 E N -1.315 118.614 120.200 -0.452 0.000 2.251 161 E HA 0.035 4.388 4.350 0.005 0.000 0.194 161 E C 1.905 178.315 176.600 -0.317 0.000 0.964 161 E CA 0.510 56.536 56.400 -0.624 0.000 0.868 161 E CB 0.058 29.323 29.700 -0.723 0.000 0.828 161 E HN 0.465 nan 8.360 nan 0.000 0.481 162 G N 0.962 109.621 108.800 -0.234 0.000 2.542 162 G HA2 -0.136 3.828 3.960 0.005 0.000 0.211 162 G HA3 -0.136 3.828 3.960 0.005 0.000 0.211 162 G C 1.473 176.314 174.900 -0.098 0.000 1.702 162 G CA 0.829 45.853 45.100 -0.127 0.000 0.935 162 G HN 0.066 nan 8.290 nan 0.000 0.509 163 T N 0.227 114.726 114.554 -0.092 0.000 2.720 163 T HA -0.245 4.108 4.350 0.005 0.000 0.268 163 T C 2.318 176.968 174.700 -0.083 0.000 1.037 163 T CA 1.474 63.583 62.100 0.015 0.000 1.144 163 T CB -0.750 68.149 68.868 0.052 0.000 0.864 163 T HN 0.387 nan 8.240 nan 0.000 0.444 164 c N 1.108 119.391 118.600 -0.528 0.000 2.398 164 c HA -0.086 4.487 4.570 0.005 0.000 0.276 164 c C 2.733 176.802 174.090 -0.035 0.000 1.222 164 c CA 0.841 56.933 56.329 -0.395 0.000 1.746 164 c CB -1.240 40.929 42.510 -0.568 0.000 2.039 164 c HN 0.390 nan 8.230 nan 0.000 0.470 165 V N 0.082 119.970 119.914 -0.043 0.000 2.256 165 V HA -0.091 4.032 4.120 0.005 0.000 0.240 165 V C 2.353 178.446 176.094 -0.000 0.000 1.036 165 V CA 2.182 64.490 62.300 0.014 0.000 1.008 165 V CB -0.999 30.855 31.823 0.053 0.000 0.648 165 V HN 0.443 nan 8.190 nan 0.000 0.453 166 E N -0.672 119.530 120.200 0.003 0.000 2.271 166 E HA -0.300 4.054 4.350 0.005 0.000 0.209 166 E C 1.777 178.277 176.600 -0.168 0.000 1.046 166 E CA 2.485 58.855 56.400 -0.050 0.000 0.840 166 E CB -0.236 29.463 29.700 -0.002 0.000 0.738 166 E HN 0.740 nan 8.360 nan 0.000 0.470 167 W N -1.056 120.128 121.300 -0.194 0.000 2.574 167 W HA 0.152 4.817 4.660 0.008 0.000 0.282 167 W C 1.846 178.068 176.519 -0.496 0.000 1.197 167 W CA -0.123 56.988 57.345 -0.389 0.000 1.376 167 W CB -0.660 28.617 29.460 -0.305 0.000 1.091 167 W HN 0.078 nan 8.180 nan 0.000 0.569 168 L N 1.565 122.801 121.223 0.022 0.000 1.976 168 L HA -0.293 4.050 4.340 0.005 0.000 0.223 168 L C 2.371 179.107 176.870 -0.224 0.000 1.081 168 L CA 2.134 56.979 54.840 0.009 0.000 0.784 168 L CB -1.084 40.960 42.059 -0.025 0.000 0.896 168 L HN -0.029 nan 8.230 nan 0.000 0.438 169 R N -1.036 119.271 120.500 -0.320 0.000 2.113 169 R HA -0.238 4.105 4.340 0.005 0.000 0.244 169 R C 2.451 178.592 176.300 -0.266 0.000 1.142 169 R CA 1.790 57.651 56.100 -0.399 0.000 0.953 169 R CB -0.666 29.539 30.300 -0.157 0.000 0.860 169 R HN 0.431 nan 8.270 nan 0.000 0.438 170 R N 0.601 120.904 120.500 -0.329 0.000 2.082 170 R HA -0.187 4.156 4.340 0.005 0.000 0.234 170 R C 2.188 178.366 176.300 -0.202 0.000 1.136 170 R CA 1.931 57.808 56.100 -0.371 0.000 0.935 170 R CB -0.596 29.263 30.300 -0.734 0.000 0.842 170 R HN 0.246 nan 8.270 nan 0.000 0.430 171 Y N 1.195 121.461 120.300 -0.056 0.000 2.151 171 Y HA -0.209 4.344 4.550 0.005 0.000 0.284 171 Y C 2.447 178.213 175.900 -0.224 0.000 1.166 171 Y CA 1.166 59.261 58.100 -0.008 0.000 1.163 171 Y CB -0.860 37.642 38.460 0.070 0.000 0.974 171 Y HN 0.057 nan 8.280 nan 0.000 0.511 172 L N -0.257 120.882 121.223 -0.139 0.000 2.046 172 L HA -0.236 4.107 4.340 0.005 0.000 0.208 172 L C 2.513 179.344 176.870 -0.065 0.000 1.077 172 L CA 1.908 56.611 54.840 -0.228 0.000 0.747 172 L CB -0.533 41.217 42.059 -0.514 0.000 0.896 172 L HN 0.237 nan 8.230 nan 0.000 0.432 173 E N 0.284 120.490 120.200 0.011 0.000 2.106 173 E HA -0.203 4.151 4.350 0.005 0.000 0.192 173 E C 1.938 178.541 176.600 0.005 0.000 0.984 173 E CA 1.095 57.526 56.400 0.052 0.000 0.806 173 E CB 0.061 29.790 29.700 0.049 0.000 0.750 173 E HN 0.491 nan 8.360 nan 0.000 0.458 174 N N -0.633 118.073 118.700 0.009 0.000 2.120 174 N HA -0.094 4.649 4.740 0.005 0.000 0.188 174 N C 0.992 176.514 175.510 0.020 0.000 1.024 174 N CA 1.112 54.203 53.050 0.067 0.000 0.852 174 N CB 0.052 38.667 38.487 0.214 0.000 1.003 174 N HN 0.110 nan 8.380 nan 0.000 0.424 175 G N 1.140 109.833 108.800 -0.179 0.000 4.547 175 G HA2 0.104 4.067 3.960 0.005 0.000 0.301 175 G HA3 0.104 4.067 3.960 0.005 0.000 0.301 175 G C 0.913 175.617 174.900 -0.328 0.000 1.240 175 G CA -0.419 44.450 45.100 -0.385 0.000 0.970 175 G HN 0.248 nan 8.290 nan 0.000 0.574 176 K N 0.707 121.018 120.400 -0.148 0.000 2.113 176 K HA -0.178 4.145 4.320 0.005 0.000 0.208 176 K C 1.742 178.305 176.600 -0.061 0.000 1.047 176 K CA 1.574 57.817 56.287 -0.074 0.000 0.928 176 K CB -0.090 32.401 32.500 -0.015 0.000 0.716 176 K HN 0.346 nan 8.250 nan 0.000 0.446 177 E N 1.219 121.381 120.200 -0.063 0.000 2.204 177 E HA -0.179 4.174 4.350 0.005 0.000 0.195 177 E C 1.812 178.382 176.600 -0.051 0.000 0.990 177 E CA 1.898 58.276 56.400 -0.037 0.000 0.821 177 E CB -0.340 29.349 29.700 -0.019 0.000 0.750 177 E HN 0.690 nan 8.360 nan 0.000 0.477 178 T N -1.957 112.534 114.554 -0.104 0.000 3.058 178 T HA 0.184 4.537 4.350 0.005 0.000 0.247 178 T C 2.167 176.786 174.700 -0.134 0.000 0.987 178 T CA -0.127 61.899 62.100 -0.124 0.000 1.062 178 T CB -0.547 68.249 68.868 -0.121 0.000 1.048 178 T HN 0.080 nan 8.240 nan 0.000 0.468 179 L N 0.542 121.668 121.223 -0.162 0.000 2.109 179 L HA 0.175 4.518 4.340 0.005 0.000 0.207 179 L C 2.866 179.819 176.870 0.138 0.000 1.086 179 L CA 1.337 56.150 54.840 -0.045 0.000 0.760 179 L CB -0.500 41.413 42.059 -0.244 0.000 0.910 179 L HN 0.290 nan 8.230 nan 0.000 0.437 180 Q N -0.110 119.739 119.800 0.081 0.000 2.360 180 Q HA 0.025 4.368 4.340 0.005 0.000 0.202 180 Q C 0.402 176.499 176.000 0.161 0.000 0.915 180 Q CA -0.125 55.781 55.803 0.172 0.000 0.943 180 Q CB 0.498 29.309 28.738 0.121 0.000 1.064 180 Q HN 0.066 nan 8.270 nan 0.000 0.511 181 R N 0.645 121.216 120.500 0.118 0.000 2.202 181 R HA 0.174 4.517 4.340 0.005 0.000 0.334 181 R C -1.041 175.384 176.300 0.208 0.000 1.036 181 R CA 0.023 56.192 56.100 0.115 0.000 0.878 181 R CB 0.917 31.242 30.300 0.041 0.000 1.067 181 R HN -0.049 nan 8.270 nan 0.000 0.457 182 T N 2.010 116.713 114.554 0.248 0.000 2.749 182 T HA 0.338 4.692 4.350 0.005 0.000 0.287 182 T C -0.223 174.657 174.700 0.301 0.000 0.970 182 T CA -0.799 61.519 62.100 0.363 0.000 0.980 182 T CB 0.628 69.681 68.868 0.308 0.000 0.924 182 T HN 0.475 nan 8.240 nan 0.000 0.456 183 D N 2.508 123.125 120.400 0.362 0.000 2.411 183 D HA 0.613 5.256 4.640 0.005 0.000 0.251 183 D C 0.012 176.417 176.300 0.175 0.000 1.201 183 D CA -0.229 53.916 54.000 0.241 0.000 0.996 183 D CB 1.325 42.265 40.800 0.233 0.000 1.101 183 D HN 0.869 nan 8.370 nan 0.000 0.504 184 A N 0.884 123.752 122.820 0.080 0.000 2.325 184 A HA 0.572 4.895 4.320 0.005 0.000 0.333 184 A C -2.449 175.121 177.584 -0.023 0.000 1.155 184 A CA -1.376 50.642 52.037 -0.033 0.000 0.814 184 A CB 1.142 20.151 19.000 0.015 0.000 1.206 184 A HN 0.333 nan 8.150 nan 0.000 0.482 185 P HA 0.155 nan 4.420 nan 0.000 0.273 185 P C -0.895 176.464 177.300 0.097 0.000 1.428 185 P CA -0.109 63.015 63.100 0.039 0.000 0.995 185 P CB 0.083 31.668 31.700 -0.193 0.000 1.286 186 K N 2.044 122.536 120.400 0.153 0.000 2.237 186 K HA 0.162 4.485 4.320 0.005 0.000 0.283 186 K C 0.754 177.474 176.600 0.201 0.000 1.080 186 K CA 0.038 56.408 56.287 0.139 0.000 0.965 186 K CB -0.226 32.343 32.500 0.116 0.000 1.098 186 K HN 0.293 nan 8.250 nan 0.000 0.434 187 T N 2.778 117.438 114.554 0.177 0.000 2.928 187 T HA 0.243 4.597 4.350 0.005 0.000 0.284 187 T C -0.557 174.304 174.700 0.270 0.000 1.008 187 T CA -0.559 61.671 62.100 0.217 0.000 1.057 187 T CB 0.752 69.697 68.868 0.128 0.000 1.018 187 T HN 0.804 nan 8.240 nan 0.000 0.493 188 H N 2.583 121.785 119.070 0.220 0.000 2.981 188 H HA 0.555 5.114 4.556 0.005 0.000 0.327 188 H C -1.823 173.708 175.328 0.338 0.000 1.342 188 H CA -1.066 55.106 56.048 0.207 0.000 1.123 188 H CB 1.464 31.294 29.762 0.114 0.000 1.851 188 H HN 0.698 nan 8.280 nan 0.000 0.531 189 M N 1.653 121.445 119.600 0.320 0.000 2.716 189 M HA 0.460 4.943 4.480 0.005 0.000 0.307 189 M C -0.837 175.749 176.300 0.476 0.000 1.223 189 M CA -0.395 55.120 55.300 0.359 0.000 0.871 189 M CB 2.429 35.307 32.600 0.463 0.000 1.739 189 M HN 0.994 nan 8.290 nan 0.000 0.475 190 T N -1.603 113.127 114.554 0.294 0.000 2.716 190 T HA 0.552 4.905 4.350 0.005 0.000 0.286 190 T C -1.418 173.112 174.700 -0.283 0.000 1.052 190 T CA -0.610 61.555 62.100 0.109 0.000 1.024 190 T CB 1.658 70.555 68.868 0.048 0.000 1.349 190 T HN 0.846 nan 8.240 nan 0.000 0.525 191 H N 0.644 119.373 119.070 -0.567 0.000 3.188 191 H HA 0.296 4.855 4.556 0.005 0.000 0.325 191 H C -1.848 173.228 175.328 -0.422 0.000 1.033 191 H CA -0.356 55.300 56.048 -0.654 0.000 1.443 191 H CB 1.016 30.132 29.762 -1.077 0.000 1.968 191 H HN 0.724 nan 8.280 nan 0.000 0.449 192 H N 2.593 121.354 119.070 -0.514 0.000 2.572 192 H HA 0.461 5.020 4.556 0.005 0.000 0.359 192 H C -0.452 174.664 175.328 -0.352 0.000 1.134 192 H CA -0.132 55.731 56.048 -0.308 0.000 1.187 192 H CB 2.072 31.723 29.762 -0.185 0.000 1.597 192 H HN 0.686 nan 8.280 nan 0.000 0.524 193 A N 2.943 125.745 122.820 -0.030 0.000 2.415 193 A HA 0.302 4.625 4.320 0.005 0.000 0.309 193 A C 1.397 178.939 177.584 -0.070 0.000 1.356 193 A CA -0.266 51.733 52.037 -0.063 0.000 0.998 193 A CB -0.544 18.459 19.000 0.005 0.000 1.145 193 A HN 0.584 nan 8.150 nan 0.000 0.545 194 V N 1.126 120.984 119.914 -0.093 0.000 2.878 194 V HA 0.132 4.255 4.120 0.005 0.000 0.250 194 V C 0.831 176.895 176.094 -0.050 0.000 1.075 194 V CA 1.691 63.944 62.300 -0.079 0.000 1.096 194 V CB -1.214 30.552 31.823 -0.095 0.000 0.724 194 V HN 0.981 nan 8.190 nan 0.000 0.467 195 S N 1.111 116.788 115.700 -0.038 0.000 3.813 195 S HA 0.309 4.783 4.470 0.005 0.000 0.309 195 S C -0.533 174.076 174.600 0.014 0.000 1.136 195 S CA 0.231 58.427 58.200 -0.006 0.000 1.190 195 S CB 0.766 63.973 63.200 0.011 0.000 1.582 195 S HN 0.504 nan 8.310 nan 0.000 0.647 196 D N -0.096 120.332 120.400 0.046 0.000 2.670 196 D HA 0.314 4.957 4.640 0.005 0.000 0.255 196 D C 0.317 176.694 176.300 0.129 0.000 1.286 196 D CA -0.242 53.796 54.000 0.063 0.000 0.830 196 D CB -0.475 40.353 40.800 0.047 0.000 1.065 196 D HN 0.797 nan 8.370 nan 0.000 0.486 197 H N -1.018 118.046 119.070 -0.011 0.000 3.420 197 H HA 0.196 4.755 4.556 0.005 0.000 0.226 197 H C -0.841 174.474 175.328 -0.021 0.000 0.994 197 H CA -0.059 55.983 56.048 -0.010 0.000 1.031 197 H CB 1.290 31.045 29.762 -0.013 0.000 1.190 197 H HN 0.118 nan 8.280 nan 0.000 0.686 198 E N 0.950 121.018 120.200 -0.220 0.000 2.317 198 E HA 0.694 5.047 4.350 0.005 0.000 0.270 198 E C -1.319 175.152 176.600 -0.214 0.000 0.885 198 E CA -0.445 55.771 56.400 -0.307 0.000 0.760 198 E CB 2.701 32.206 29.700 -0.324 0.000 1.227 198 E HN 0.405 nan 8.360 nan 0.000 0.434 199 A N 1.735 124.404 122.820 -0.251 0.000 2.414 199 A HA 0.712 5.035 4.320 0.005 0.000 0.278 199 A C 0.038 177.396 177.584 -0.376 0.000 1.228 199 A CA -0.306 51.521 52.037 -0.350 0.000 0.857 199 A CB 1.586 20.346 19.000 -0.400 0.000 1.389 199 A HN 0.650 nan 8.150 nan 0.000 0.452 200 T N -0.843 113.419 114.554 -0.486 0.000 3.518 200 T HA 0.493 4.846 4.350 0.005 0.000 0.211 200 T C -0.579 173.855 174.700 -0.444 0.000 0.940 200 T CA 0.551 62.414 62.100 -0.395 0.000 1.307 200 T CB -0.514 68.178 68.868 -0.292 0.000 1.392 200 T HN 0.987 nan 8.240 nan 0.000 0.382 201 L N 1.714 122.675 121.223 -0.438 0.000 2.216 201 L HA -0.095 4.248 4.340 0.005 0.000 0.621 201 L C -0.410 176.369 176.870 -0.152 0.000 1.001 201 L CA -0.356 54.275 54.840 -0.349 0.000 1.319 201 L CB -0.386 41.423 42.059 -0.417 0.000 2.034 201 L HN 0.290 nan 8.230 nan 0.000 0.989 202 R N 2.639 123.108 120.500 -0.052 0.000 2.445 202 R HA 0.659 5.002 4.340 0.005 0.000 0.308 202 R C -0.693 175.629 176.300 0.037 0.000 0.961 202 R CA -0.449 55.621 56.100 -0.049 0.000 0.862 202 R CB 1.802 31.877 30.300 -0.375 0.000 1.144 202 R HN 0.541 nan 8.270 nan 0.000 0.447 203 c N 6.406 125.019 118.600 0.022 0.000 2.264 203 c HA 0.565 5.138 4.570 0.005 0.000 0.324 203 c C -0.903 173.082 174.090 -0.176 0.000 1.267 203 c CA -0.703 55.590 56.329 -0.059 0.000 1.618 203 c CB -0.623 41.691 42.510 -0.327 0.000 2.278 203 c HN 0.864 nan 8.230 nan 0.000 0.499 204 W N 3.549 124.771 121.300 -0.129 0.000 2.485 204 W HA 0.694 5.357 4.660 0.005 0.000 0.364 204 W C 0.013 176.574 176.519 0.070 0.000 1.171 204 W CA -0.395 56.929 57.345 -0.036 0.000 1.304 204 W CB 1.111 30.406 29.460 -0.275 0.000 1.335 204 W HN 0.843 nan 8.180 nan 0.000 0.643 205 A N 1.907 125.026 122.820 0.499 0.000 2.513 205 A HA 0.658 4.981 4.320 0.005 0.000 0.285 205 A C -1.952 176.005 177.584 0.622 0.000 1.047 205 A CA -0.419 51.898 52.037 0.468 0.000 0.864 205 A CB 0.131 19.337 19.000 0.342 0.000 1.373 205 A HN 0.456 nan 8.150 nan 0.000 0.403 206 L N 0.568 122.077 121.223 0.475 0.000 2.327 206 L HA 0.730 5.073 4.340 0.005 0.000 0.258 206 L C 1.100 178.058 176.870 0.147 0.000 1.024 206 L CA 0.007 55.001 54.840 0.258 0.000 0.825 206 L CB 1.688 43.877 42.059 0.217 0.000 1.386 206 L HN 0.931 nan 8.230 nan 0.000 0.417 207 S N 1.115 116.797 115.700 -0.030 0.000 3.410 207 S HA -0.206 4.267 4.470 0.005 0.000 0.369 207 S C -0.391 174.256 174.600 0.078 0.000 0.961 207 S CA 1.032 59.216 58.200 -0.027 0.000 1.248 207 S CB -1.654 61.559 63.200 0.021 0.000 0.914 207 S HN 0.474 nan 8.310 nan 0.000 0.497 208 F N -1.349 118.711 119.950 0.184 0.000 2.613 208 F HA 0.916 5.446 4.527 0.005 0.000 0.342 208 F C -0.595 175.509 175.800 0.507 0.000 1.066 208 F CA -1.999 56.119 58.000 0.197 0.000 1.002 208 F CB 0.930 39.921 39.000 -0.016 0.000 1.319 208 F HN 0.050 nan 8.300 nan 0.000 0.495 209 Y N 1.403 122.159 120.300 0.761 0.000 2.409 209 Y HA 0.418 4.971 4.550 0.006 0.000 0.321 209 Y C -3.015 173.214 175.900 0.548 0.000 1.209 209 Y CA -1.838 56.659 58.100 0.662 0.000 1.086 209 Y CB 2.060 40.777 38.460 0.429 0.000 1.320 209 Y HN 0.548 nan 8.280 nan 0.000 0.440 210 P HA 0.271 nan 4.420 nan 0.000 0.297 210 P C -0.189 176.987 177.300 -0.206 0.000 1.303 210 P CA 0.274 63.035 63.100 -0.565 0.000 0.753 210 P CB 0.997 32.358 31.700 -0.565 0.000 1.281 211 A N -1.415 121.047 122.820 -0.596 0.000 2.206 211 A HA -0.018 4.305 4.320 0.005 0.000 0.211 211 A C 1.053 178.494 177.584 -0.238 0.000 1.158 211 A CA 0.752 52.445 52.037 -0.573 0.000 0.761 211 A CB -0.928 17.354 19.000 -1.196 0.000 0.801 211 A HN 0.487 nan 8.150 nan 0.000 0.473 212 E N 0.186 120.207 120.200 -0.297 0.000 2.324 212 E HA 0.554 4.907 4.350 0.005 0.000 0.271 212 E C -0.621 175.804 176.600 -0.291 0.000 1.028 212 E CA 0.264 56.505 56.400 -0.265 0.000 0.890 212 E CB 0.188 29.728 29.700 -0.268 0.000 1.004 212 E HN 0.427 nan 8.360 nan 0.000 0.431 213 I N 2.255 122.691 120.570 -0.223 0.000 3.099 213 I HA 0.446 4.619 4.170 0.005 0.000 0.308 213 I C -1.416 174.606 176.117 -0.159 0.000 1.405 213 I CA -0.301 60.861 61.300 -0.229 0.000 0.953 213 I CB 2.265 40.040 38.000 -0.375 0.000 1.324 213 I HN 0.478 nan 8.210 nan 0.000 0.495 214 T N 5.027 119.498 114.554 -0.138 0.000 2.993 214 T HA 0.698 5.052 4.350 0.005 0.000 0.312 214 T C -1.505 173.132 174.700 -0.104 0.000 1.115 214 T CA -0.528 61.508 62.100 -0.106 0.000 1.027 214 T CB 1.716 70.538 68.868 -0.078 0.000 1.116 214 T HN 0.534 nan 8.240 nan 0.000 0.464 215 L N 0.434 121.583 121.223 -0.122 0.000 2.513 215 L HA 0.961 5.304 4.340 0.005 0.000 0.261 215 L C -0.485 176.243 176.870 -0.236 0.000 0.945 215 L CA -0.895 53.838 54.840 -0.180 0.000 0.848 215 L CB 2.257 44.185 42.059 -0.219 0.000 1.334 215 L HN 0.720 nan 8.230 nan 0.000 0.407 216 T N -2.154 112.206 114.554 -0.323 0.000 2.653 216 T HA 0.654 5.007 4.350 0.005 0.000 0.306 216 T C -1.724 172.679 174.700 -0.494 0.000 1.426 216 T CA -0.825 61.053 62.100 -0.370 0.000 1.008 216 T CB 0.998 69.812 68.868 -0.090 0.000 1.692 216 T HN 0.652 nan 8.240 nan 0.000 0.483 217 W N 0.695 122.043 121.300 0.079 0.000 3.040 217 W HA 0.754 5.417 4.660 0.006 0.000 0.344 217 W C -1.075 175.532 176.519 0.147 0.000 1.201 217 W CA -0.920 56.509 57.345 0.139 0.000 1.119 217 W CB 0.744 30.294 29.460 0.151 0.000 1.478 217 W HN 0.881 nan 8.180 nan 0.000 0.586 218 Q N 0.916 120.990 119.800 0.458 0.000 2.352 218 Q HA 0.462 4.805 4.340 0.005 0.000 0.270 218 Q C -1.161 174.899 176.000 0.101 0.000 1.006 218 Q CA -1.134 54.823 55.803 0.257 0.000 0.880 218 Q CB 2.587 31.397 28.738 0.120 0.000 1.392 218 Q HN 0.458 nan 8.270 nan 0.000 0.401 219 R N 2.330 122.804 120.500 -0.044 0.000 2.278 219 R HA 0.173 4.516 4.340 0.005 0.000 0.322 219 R C -0.859 175.352 176.300 -0.148 0.000 1.058 219 R CA 0.216 56.105 56.100 -0.353 0.000 0.991 219 R CB -0.157 29.854 30.300 -0.482 0.000 1.140 219 R HN 1.011 nan 8.270 nan 0.000 0.518 220 D N 2.430 122.760 120.400 -0.116 0.000 2.914 220 D HA -0.156 4.487 4.640 0.005 0.000 0.226 220 D C 0.771 177.058 176.300 -0.023 0.000 1.112 220 D CA 1.864 55.830 54.000 -0.057 0.000 0.778 220 D CB -1.109 39.659 40.800 -0.054 0.000 1.095 220 D HN 0.905 nan 8.370 nan 0.000 0.436 221 G N -0.572 108.224 108.800 -0.007 0.000 2.377 221 G HA2 -0.364 3.599 3.960 0.005 0.000 0.250 221 G HA3 -0.364 3.599 3.960 0.005 0.000 0.250 221 G C 0.018 174.919 174.900 0.001 0.000 1.039 221 G CA 0.492 45.594 45.100 0.003 0.000 0.625 221 G HN 0.555 nan 8.290 nan 0.000 0.526 222 E N 2.795 122.997 120.200 0.003 0.000 1.985 222 E HA 0.292 4.645 4.350 0.005 0.000 0.268 222 E C -0.203 176.426 176.600 0.049 0.000 1.219 222 E CA -0.110 56.300 56.400 0.016 0.000 0.942 222 E CB 0.078 29.785 29.700 0.012 0.000 1.045 222 E HN 0.448 nan 8.360 nan 0.000 0.413 223 D N 2.341 122.769 120.400 0.047 0.000 2.525 223 D HA -0.100 4.543 4.640 0.005 0.000 0.235 223 D C 1.087 177.458 176.300 0.120 0.000 1.137 223 D CA 0.401 54.453 54.000 0.087 0.000 0.868 223 D CB 0.746 41.570 40.800 0.040 0.000 1.180 223 D HN 0.361 nan 8.370 nan 0.000 0.465 224 Q N 1.224 121.139 119.800 0.191 0.000 2.107 224 Q HA -0.098 4.245 4.340 0.005 0.000 0.195 224 Q C 1.027 177.092 176.000 0.108 0.000 0.964 224 Q CA 2.095 58.001 55.803 0.172 0.000 0.833 224 Q CB -0.370 28.494 28.738 0.210 0.000 0.910 224 Q HN 0.702 nan 8.270 nan 0.000 0.465 225 T N -2.318 112.318 114.554 0.137 0.000 4.358 225 T HA -0.356 3.997 4.350 0.005 0.000 0.338 225 T C 0.104 174.833 174.700 0.049 0.000 0.805 225 T CA 1.430 63.589 62.100 0.099 0.000 1.909 225 T CB -1.705 67.204 68.868 0.067 0.000 2.045 225 T HN 0.605 nan 8.240 nan 0.000 0.835 226 Q N 0.464 120.278 119.800 0.024 0.000 2.257 226 Q HA 0.429 4.773 4.340 0.005 0.000 0.262 226 Q C -0.736 175.234 176.000 -0.050 0.000 0.997 226 Q CA -0.617 55.182 55.803 -0.008 0.000 0.873 226 Q CB 0.928 29.662 28.738 -0.007 0.000 1.312 226 Q HN 0.330 nan 8.270 nan 0.000 0.450 227 D N 1.773 122.143 120.400 -0.049 0.000 2.927 227 D HA -0.151 4.492 4.640 0.005 0.000 0.236 227 D C -0.914 175.337 176.300 -0.081 0.000 1.163 227 D CA 1.638 55.593 54.000 -0.075 0.000 0.801 227 D CB -0.935 39.794 40.800 -0.117 0.000 0.975 227 D HN 0.681 nan 8.370 nan 0.000 0.413 228 T N -2.007 112.535 114.554 -0.020 0.000 2.669 228 T HA 0.794 5.147 4.350 0.005 0.000 0.283 228 T C -0.732 174.006 174.700 0.063 0.000 1.019 228 T CA -0.993 61.129 62.100 0.036 0.000 1.039 228 T CB 2.430 71.358 68.868 0.100 0.000 1.374 228 T HN 0.185 nan 8.240 nan 0.000 0.523 229 E N 0.556 120.823 120.200 0.112 0.000 2.683 229 E HA 0.336 4.689 4.350 0.005 0.000 0.389 229 E C -1.575 174.983 176.600 -0.071 0.000 1.040 229 E CA -0.759 55.672 56.400 0.052 0.000 0.739 229 E CB 0.327 30.101 29.700 0.122 0.000 1.597 229 E HN 0.425 nan 8.360 nan 0.000 0.381 230 L N 3.825 124.978 121.223 -0.116 0.000 2.356 230 L HA 0.213 4.556 4.340 0.005 0.000 0.282 230 L C -0.085 176.578 176.870 -0.345 0.000 1.132 230 L CA -0.527 54.180 54.840 -0.221 0.000 0.923 230 L CB 0.649 42.638 42.059 -0.117 0.000 1.278 230 L HN 0.465 nan 8.230 nan 0.000 0.436 231 V N 1.790 121.315 119.914 -0.648 0.000 3.139 231 V HA 0.248 4.371 4.120 0.005 0.000 0.307 231 V C 0.599 176.470 176.094 -0.373 0.000 1.095 231 V CA -0.777 61.175 62.300 -0.579 0.000 1.160 231 V CB 0.123 31.395 31.823 -0.919 0.000 1.003 231 V HN 0.740 nan 8.190 nan 0.000 0.489 232 E N 1.029 121.084 120.200 -0.241 0.000 2.398 232 E HA 0.215 4.568 4.350 0.005 0.000 0.263 232 E C 0.130 176.667 176.600 -0.106 0.000 1.046 232 E CA -0.170 56.142 56.400 -0.146 0.000 0.908 232 E CB 0.456 30.097 29.700 -0.098 0.000 0.963 232 E HN 0.841 nan 8.360 nan 0.000 0.431 233 T N 3.269 117.798 114.554 -0.042 0.000 2.902 233 T HA 0.048 4.402 4.350 0.005 0.000 0.301 233 T C 0.080 174.831 174.700 0.085 0.000 1.012 233 T CA 0.196 62.326 62.100 0.051 0.000 1.151 233 T CB 0.041 68.951 68.868 0.070 0.000 0.946 233 T HN 0.370 nan 8.240 nan 0.000 0.542 234 R N 3.575 124.152 120.500 0.127 0.000 2.494 234 R HA 0.524 4.867 4.340 0.005 0.000 0.305 234 R C -3.094 173.295 176.300 0.149 0.000 0.959 234 R CA -2.459 53.713 56.100 0.120 0.000 0.864 234 R CB 1.061 31.414 30.300 0.089 0.000 1.159 234 R HN 0.286 nan 8.270 nan 0.000 0.446 235 P HA 0.021 nan 4.420 nan 0.000 0.271 235 P C -0.027 177.215 177.300 -0.097 0.000 1.216 235 P CA -0.025 63.049 63.100 -0.042 0.000 0.776 235 P CB 1.422 33.114 31.700 -0.013 0.000 0.881 236 A N 2.948 125.643 122.820 -0.207 0.000 1.898 236 A HA 0.292 4.616 4.320 0.005 0.000 0.214 236 A C 1.633 179.156 177.584 -0.101 0.000 1.183 236 A CA 1.672 53.632 52.037 -0.129 0.000 0.622 236 A CB -1.166 17.741 19.000 -0.156 0.000 0.824 236 A HN 0.683 nan 8.150 nan 0.000 0.444 237 G N -0.654 108.065 108.800 -0.134 0.000 2.227 237 G HA2 -0.151 3.812 3.960 0.005 0.000 0.168 237 G HA3 -0.151 3.812 3.960 0.005 0.000 0.168 237 G C 0.059 174.906 174.900 -0.088 0.000 1.006 237 G CA 0.794 45.842 45.100 -0.088 0.000 0.684 237 G HN 0.811 nan 8.290 nan 0.000 0.489 238 D N -1.181 119.146 120.400 -0.121 0.000 2.540 238 D HA 0.464 5.107 4.640 0.005 0.000 0.229 238 D C 1.553 177.778 176.300 -0.125 0.000 1.250 238 D CA 0.567 54.509 54.000 -0.097 0.000 0.817 238 D CB 0.029 40.781 40.800 -0.079 0.000 1.060 238 D HN 1.442 nan 8.370 nan 0.000 0.508 239 G N -0.031 108.657 108.800 -0.188 0.000 2.176 239 G HA2 -0.225 3.738 3.960 0.005 0.000 0.232 239 G HA3 -0.225 3.738 3.960 0.005 0.000 0.232 239 G C 0.438 175.135 174.900 -0.338 0.000 0.986 239 G CA 0.267 45.245 45.100 -0.203 0.000 0.643 239 G HN 0.806 nan 8.290 nan 0.000 0.522 240 T N -1.160 113.144 114.554 -0.417 0.000 2.952 240 T HA 0.826 5.179 4.350 0.005 0.000 0.286 240 T C -0.223 174.015 174.700 -0.769 0.000 1.024 240 T CA -0.792 61.067 62.100 -0.402 0.000 1.029 240 T CB 2.277 71.044 68.868 -0.168 0.000 1.094 240 T HN 0.430 nan 8.240 nan 0.000 0.515 241 F N -0.483 119.246 119.950 -0.369 0.000 2.631 241 F HA 0.705 5.235 4.527 0.005 0.000 0.328 241 F C 0.308 175.568 175.800 -0.900 0.000 1.067 241 F CA -1.113 56.588 58.000 -0.499 0.000 0.969 241 F CB 2.187 40.999 39.000 -0.312 0.000 1.332 241 F HN 0.559 nan 8.300 nan 0.000 0.490 242 Q N 0.399 120.088 119.800 -0.186 0.000 2.501 242 Q HA 0.685 5.028 4.340 0.005 0.000 0.288 242 Q C -1.508 174.673 176.000 0.302 0.000 1.051 242 Q CA -1.297 54.539 55.803 0.056 0.000 0.788 242 Q CB 3.793 32.641 28.738 0.182 0.000 1.469 242 Q HN 0.538 nan 8.270 nan 0.000 0.416 243 K N 0.813 121.444 120.400 0.385 0.000 2.660 243 K HA 0.451 4.774 4.320 0.005 0.000 0.285 243 K C -2.100 174.574 176.600 0.124 0.000 0.997 243 K CA -0.630 55.756 56.287 0.164 0.000 0.861 243 K CB 1.685 34.287 32.500 0.171 0.000 1.469 243 K HN 0.747 nan 8.250 nan 0.000 0.395 244 W N 1.314 122.510 121.300 -0.174 0.000 3.167 244 W HA 0.641 5.304 4.660 0.005 0.000 0.324 244 W C -1.969 174.386 176.519 -0.273 0.000 1.230 244 W CA -0.921 56.189 57.345 -0.392 0.000 1.184 244 W CB 0.662 29.515 29.460 -1.012 0.000 1.414 244 W HN 0.322 nan 8.180 nan 0.000 0.551 245 V N 2.162 122.180 119.914 0.173 0.000 2.680 245 V HA 0.893 5.016 4.120 0.005 0.000 0.309 245 V C -0.671 175.781 176.094 0.597 0.000 1.052 245 V CA -0.348 62.101 62.300 0.248 0.000 0.908 245 V CB 1.210 33.008 31.823 -0.042 0.000 1.001 245 V HN 0.991 nan 8.190 nan 0.000 0.431 246 A N 4.926 128.125 122.820 0.632 0.000 2.430 246 A HA 0.978 5.301 4.320 0.005 0.000 0.300 246 A C -1.042 176.614 177.584 0.119 0.000 1.124 246 A CA -0.339 51.944 52.037 0.410 0.000 0.766 246 A CB 2.123 21.256 19.000 0.221 0.000 1.328 246 A HN 1.785 nan 8.150 nan 0.000 0.424 247 V N 0.353 120.064 119.914 -0.338 0.000 3.147 247 V HA 0.673 4.796 4.120 0.005 0.000 0.306 247 V C -1.382 174.431 176.094 -0.469 0.000 1.209 247 V CA -0.511 61.444 62.300 -0.576 0.000 1.023 247 V CB 2.354 33.411 31.823 -1.277 0.000 1.059 247 V HN 0.943 nan 8.190 nan 0.000 0.435 248 V N 4.899 124.572 119.914 -0.402 0.000 2.427 248 V HA 0.773 4.896 4.120 0.005 0.000 0.286 248 V C -0.304 175.562 176.094 -0.380 0.000 1.034 248 V CA -0.245 61.857 62.300 -0.329 0.000 0.893 248 V CB 1.284 32.972 31.823 -0.223 0.000 0.982 248 V HN 1.027 nan 8.190 nan 0.000 0.452 249 V N 2.668 122.375 119.914 -0.343 0.000 2.888 249 V HA 0.645 4.768 4.120 0.005 0.000 0.309 249 V C -3.014 172.941 176.094 -0.231 0.000 1.114 249 V CA -2.845 59.274 62.300 -0.302 0.000 0.940 249 V CB 2.054 33.685 31.823 -0.319 0.000 1.021 249 V HN 0.619 nan 8.190 nan 0.000 0.426 250 P HA 0.162 nan 4.420 nan 0.000 0.267 250 P C 1.108 178.363 177.300 -0.075 0.000 1.205 250 P CA 0.381 63.384 63.100 -0.162 0.000 0.765 250 P CB 0.987 32.645 31.700 -0.070 0.000 0.828 251 S N 1.875 117.538 115.700 -0.062 0.000 2.493 251 S HA -0.110 4.363 4.470 0.005 0.000 0.243 251 S C 1.785 176.423 174.600 0.063 0.000 0.991 251 S CA 1.202 59.422 58.200 0.033 0.000 0.957 251 S CB -1.046 62.186 63.200 0.053 0.000 0.756 251 S HN 0.531 nan 8.310 nan 0.000 0.521 252 G N 0.851 109.681 108.800 0.049 0.000 2.615 252 G HA2 0.128 4.091 3.960 0.005 0.000 0.213 252 G HA3 0.128 4.091 3.960 0.005 0.000 0.213 252 G C 0.316 175.257 174.900 0.069 0.000 1.215 252 G CA -0.457 44.680 45.100 0.062 0.000 0.843 252 G HN 0.552 nan 8.290 nan 0.000 0.571 253 Q N 0.926 120.765 119.800 0.065 0.000 2.300 253 Q HA 0.298 4.641 4.340 0.005 0.000 0.262 253 Q C -0.041 176.030 176.000 0.119 0.000 1.109 253 Q CA 0.359 56.216 55.803 0.090 0.000 0.905 253 Q CB 0.778 29.572 28.738 0.093 0.000 1.280 253 Q HN 0.628 nan 8.270 nan 0.000 0.426 254 E N 0.926 121.215 120.200 0.149 0.000 2.783 254 E HA -0.038 4.315 4.350 0.005 0.000 0.205 254 E C 0.484 177.239 176.600 0.258 0.000 0.955 254 E CA -0.150 56.360 56.400 0.184 0.000 1.594 254 E CB 0.340 30.115 29.700 0.125 0.000 1.686 254 E HN 0.354 nan 8.360 nan 0.000 0.902 255 Q N 1.225 121.139 119.800 0.190 0.000 2.408 255 Q HA 0.046 4.389 4.340 0.005 0.000 0.214 255 Q C 1.020 177.080 176.000 0.101 0.000 0.957 255 Q CA 0.564 56.468 55.803 0.169 0.000 0.965 255 Q CB 0.040 28.855 28.738 0.128 0.000 0.991 255 Q HN 0.140 nan 8.270 nan 0.000 0.505 256 R N -0.729 119.803 120.500 0.054 0.000 2.397 256 R HA 0.125 4.468 4.340 0.005 0.000 0.241 256 R C -0.516 175.580 176.300 -0.340 0.000 0.914 256 R CA 0.048 56.041 56.100 -0.179 0.000 1.071 256 R CB 0.714 30.820 30.300 -0.323 0.000 1.116 256 R HN 0.073 nan 8.270 nan 0.000 0.524 257 Y N -0.302 120.062 120.300 0.106 0.000 2.393 257 Y HA 0.279 4.832 4.550 0.005 0.000 0.341 257 Y C 0.758 176.810 175.900 0.255 0.000 0.988 257 Y CA -0.834 57.366 58.100 0.166 0.000 1.078 257 Y CB 1.911 40.435 38.460 0.106 0.000 1.203 257 Y HN -0.074 nan 8.280 nan 0.000 0.453 258 T N -1.944 112.863 114.554 0.421 0.000 2.855 258 T HA 0.547 4.900 4.350 0.005 0.000 0.275 258 T C -0.891 174.052 174.700 0.405 0.000 1.022 258 T CA -0.807 61.506 62.100 0.356 0.000 0.977 258 T CB 1.513 70.522 68.868 0.235 0.000 1.559 258 T HN 0.672 nan 8.240 nan 0.000 0.600 259 c N 1.351 120.057 118.600 0.176 0.000 2.620 259 c HA 0.569 5.142 4.570 0.005 0.000 0.356 259 c C -0.733 173.314 174.090 -0.072 0.000 1.082 259 c CA -0.503 55.769 56.329 -0.095 0.000 1.293 259 c CB -1.153 41.202 42.510 -0.258 0.000 1.836 259 c HN 0.955 nan 8.230 nan 0.000 0.453 260 H N 1.996 120.963 119.070 -0.171 0.000 2.551 260 H HA 0.692 5.252 4.556 0.005 0.000 0.358 260 H C -0.206 175.035 175.328 -0.144 0.000 1.151 260 H CA 0.659 56.637 56.048 -0.116 0.000 1.374 260 H CB 1.182 30.892 29.762 -0.087 0.000 1.473 260 H HN 0.540 nan 8.280 nan 0.000 0.574 261 V N 2.778 122.646 119.914 -0.077 0.000 2.817 261 V HA 0.309 4.433 4.120 0.005 0.000 0.303 261 V C -0.884 175.178 176.094 -0.053 0.000 1.151 261 V CA -0.952 61.301 62.300 -0.078 0.000 0.929 261 V CB 1.858 33.625 31.823 -0.093 0.000 1.030 261 V HN 0.679 nan 8.190 nan 0.000 0.427 262 Q N 2.700 122.472 119.800 -0.046 0.000 2.413 262 Q HA 0.821 5.165 4.340 0.005 0.000 0.276 262 Q C -0.934 175.063 176.000 -0.004 0.000 1.099 262 Q CA -0.622 55.166 55.803 -0.025 0.000 0.814 262 Q CB 2.401 31.123 28.738 -0.026 0.000 1.379 262 Q HN 0.857 nan 8.270 nan 0.000 0.436 263 H N 0.375 119.376 119.070 -0.114 0.000 2.988 263 H HA 0.035 4.594 4.556 0.005 0.000 0.284 263 H C -0.206 175.086 175.328 -0.061 0.000 1.284 263 H CA -0.114 55.860 56.048 -0.123 0.000 1.431 263 H CB 1.296 30.956 29.762 -0.169 0.000 1.954 263 H HN 0.742 nan 8.280 nan 0.000 0.509 264 E N 2.509 122.631 120.200 -0.130 0.000 2.070 264 E HA -0.141 4.213 4.350 0.005 0.000 0.197 264 E C 1.849 178.568 176.600 0.199 0.000 1.004 264 E CA 1.467 57.880 56.400 0.022 0.000 0.805 264 E CB -0.377 29.291 29.700 -0.053 0.000 0.744 264 E HN 0.819 nan 8.360 nan 0.000 0.451 265 G N 2.111 111.193 108.800 0.470 0.000 2.783 265 G HA2 -0.266 3.697 3.960 0.005 0.000 0.225 265 G HA3 -0.266 3.697 3.960 0.005 0.000 0.225 265 G C 0.888 175.867 174.900 0.131 0.000 1.191 265 G CA 1.163 46.420 45.100 0.262 0.000 0.774 265 G HN 0.160 nan 8.290 nan 0.000 0.632 266 L N 0.550 121.832 121.223 0.099 0.000 2.365 266 L HA 0.327 4.670 4.340 0.005 0.000 0.273 266 L C -1.472 175.424 176.870 0.043 0.000 1.000 266 L CA -2.004 52.869 54.840 0.054 0.000 0.819 266 L CB 2.299 44.375 42.059 0.028 0.000 1.284 266 L HN -0.023 nan 8.230 nan 0.000 0.418 267 P HA -0.148 nan 4.420 nan 0.000 0.202 267 P C -0.191 177.115 177.300 0.009 0.000 1.121 267 P CA 0.946 64.058 63.100 0.019 0.000 0.939 267 P CB 0.116 31.825 31.700 0.016 0.000 0.761 268 K N 0.688 121.089 120.400 0.001 0.000 2.466 268 K HA -0.020 4.303 4.320 0.005 0.000 0.278 268 K C -1.990 174.592 176.600 -0.029 0.000 1.048 268 K CA -0.596 55.684 56.287 -0.011 0.000 1.088 268 K CB -0.628 31.863 32.500 -0.015 0.000 0.884 268 K HN 0.107 nan 8.250 nan 0.000 0.478 269 P HA -0.092 nan 4.420 nan 0.000 0.229 269 P C -0.452 176.740 177.300 -0.180 0.000 1.485 269 P CA -0.149 62.906 63.100 -0.075 0.000 1.217 269 P CB -0.132 31.552 31.700 -0.027 0.000 1.852 270 L N 2.541 123.687 121.223 -0.127 0.000 2.693 270 L HA -0.061 4.282 4.340 0.005 0.000 0.292 270 L C 0.241 176.977 176.870 -0.223 0.000 1.243 270 L CA 1.574 56.335 54.840 -0.131 0.000 0.903 270 L CB -0.330 41.686 42.059 -0.072 0.000 1.160 270 L HN 0.198 nan 8.230 nan 0.000 0.496 271 T N 5.969 120.407 114.554 -0.194 0.000 2.908 271 T HA 0.636 4.989 4.350 0.005 0.000 0.290 271 T C -0.888 173.784 174.700 -0.047 0.000 1.034 271 T CA -0.762 61.227 62.100 -0.184 0.000 1.010 271 T CB 1.706 70.457 68.868 -0.195 0.000 1.068 271 T HN 0.385 nan 8.240 nan 0.000 0.481 272 L N 2.879 124.109 121.223 0.011 0.000 2.409 272 L HA 0.586 4.929 4.340 0.005 0.000 0.272 272 L C -0.122 176.844 176.870 0.161 0.000 0.980 272 L CA -0.635 54.252 54.840 0.079 0.000 0.826 272 L CB 2.022 44.131 42.059 0.083 0.000 1.268 272 L HN 0.808 nan 8.230 nan 0.000 0.407 273 R N 3.195 123.793 120.500 0.163 0.000 2.787 273 R HA 0.513 4.857 4.340 0.005 0.000 0.271 273 R C -0.512 175.945 176.300 0.262 0.000 0.993 273 R CA -0.695 55.538 56.100 0.221 0.000 0.993 273 R CB 2.024 32.418 30.300 0.155 0.000 1.155 273 R HN 0.642 nan 8.270 nan 0.000 0.486 274 W N 0.000 121.370 121.300 0.117 0.000 2.388 274 W HA 0.000 4.663 4.660 0.005 0.000 0.303 274 W CA 0.000 57.401 57.345 0.093 0.000 1.226 274 W CB 0.000 29.519 29.460 0.098 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535